![CAS 114751-47-2 (2R,4R)-N-TERT-BUTOXYCARBONYL-4-(DICYCLOHEXYLPHOSPHINO)-2-[(DIPHENYLPHOSPHINO)METHYL]PYRROLIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/114751-47-2.gif)
CAS RN: 114751-47-2
(2R,4R)-N-TERT-BUTOXYCARBONYL-4-(DICYCLOHEXYLPHOSPHINO)-2-[(DIPHENYLPHOSPHINO)METHYL]PYRROLIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS114751-47-2
- Purity/Analytical Methods: >99.0%
114751-47-2 / tert-butyl (2R,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
Tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate | 1-t-butoxycarbonyl-4-dicyclohexylphosphino-2-diphenylphosphinomethylpyrrolidine | C34H49NO2P2
Basic Information
CAS
114751-47-2
Multi CAS
Yes
Molecular Formula
C34H49NO2P2
Molecular Weight
565.700000
Exact Mass
565.323854
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]1CP(C2=CC=CC=C2)C3=CC=CC=C3)P(C4CCCCC4)C5CCCCC5
InChI
InChI=1S/C34H49NO2P2/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-5,8-11,16-19,27,30-32H,6-7,12-15,20-26H2,1-3H3/t27-,32-/m1/s1
InChIKey
UJOCELPDGJCWDG-WXGMZPBLSA-N
Synonyms
Tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
1-t-butoxycarbonyl-4-dicyclohexylphosphino-2-diphenylphosphinomethylpyrrolidine
C34H49NO2P2
SCHEMBL4425975
DTXSID70405164
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
169.74
TPSA
29.54
LogP / Solubility
WLOGP
8.64
MLOGP
7.65
XLogP3
7.5
Consensus LogP
7.93
Log S (ESOL)
-8.56
Class (ESOL)
Insoluble
Log S (Ali)
-10.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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