![CAS 1160247-20-0 2-Cbz-7-Boc-2,7-diazaspiro-[4.4]nonane-4-carboxylicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160247-20-0.gif)
CAS RN: 1160247-20-0
2-Cbz-7-Boc-2,7-diazaspiro-[4.4]nonane-4-carboxylicacid
- Product code: SSC-016085
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1160247-20-0 / 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
2-Cbz-7-Boc-2,7-diazaspiro-[4.4]nonane-4-carboxylicacid | 2-[(Benzyloxy)carbonyl]-7-[(tert-butoxy)carbonyl]-2,7-diazaspiro[4.4]nonane-4-carboxylic acid | MFCD12198564
Basic Information
CAS
1160247-20-0
Multi CAS
No
Molecular Formula
C21H28N2O6
Molecular Weight
404.500000
Exact Mass
404.194737
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)CN(CC2C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)22-10-9-21(13-22)14-23(11-16(21)17(24)25)18(26)28-12-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)
InChIKey
GBTIZYRCMIVLGY-UHFFFAOYSA-N
Synonyms
2-Cbz-7-Boc-2,7-diazaspiro-[4.4]nonane-4-carboxylicacid
2-[(Benzyloxy)carbonyl]-7-[(tert-butoxy)carbonyl]-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
MFCD12198564
2-(BENZYLOXYCARBONYL)-7-(TERT-BUTOXYCARBONYL)-2,7-DIAZASPIRO[4.4]NONANE-4-CARBOXYLIC ACID
7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.18
TPSA
96.38
LogP / Solubility
WLOGP
2.97
MLOGP
2.64
XLogP3
2.1
Consensus LogP
2.57
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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