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CAS 213316-20-2 1-TERT-BUTOXYCARBONYLAMINO-CYCLOPENT-3-ENECARBOXYLIC ACID molecular structure lightbox
CAS RN: 213316-20-2

1-TERT-BUTOXYCARBONYLAMINO-CYCLOPENT-3-ENECARBOXYLIC ACID

  • Product code: SSC-101841
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 213316-20-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

213316-20-2 / 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid

Standard CAS: 213316-20-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213316-20-2
Multi CAS
No
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
SMILES
CC(C)(C)OC(=O)NC1(CC=CC1)C(=O)O
InChI
InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-11(8(13)14)6-4-5-7-11/h4-5H,6-7H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
XAUHKCBBMAAOMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.11
TPSA
75.63

LogP / Solubility

WLOGP
1.68
MLOGP
1.49
XLogP3
1.5
Consensus LogP
1.56
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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