cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid

C16H18N2O6 — CID 120678706

IUPACcis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18N2O6/c19-14(18-11-3-1-10(5-11)16(21)22)7-17-15(20)9-2-4-12-13(6-9)24-8-23-12/h2,4,6,10-11H,1,3,5,7-8H2,(H,17,20)(H,18,19)(H,21,22)/t10-,11+/m1/s1
InChIKeyACOVAGAZGAJDBG-MNOVXSKESA-N
MW334.33 g/mol
LogP0.51
Rot. Bonds5

About cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678706) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678706
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namecis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18N2O6/c19-14(18-11-3-1-10(5-11)16(21)22)7-17-15(20)9-2-4-12-13(6-9)24-8-23-12/h2,4,6,10-11H,1,3,5,7-8H2,(H,17,20)(H,18,19)(H,21,22)/t10-,11+/m1/s1
InChIKeyACOVAGAZGAJDBG-MNOVXSKESA-N
XLogP0.51
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532904
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
cis-(1S,3R)-3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675967
cis-(1R,3S)-3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678933
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513102
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid (CID 120678706) is cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid is O=C(CNC(=O)c1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ACOVAGAZGAJDBG-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18N2O6/c19-14(18-11-3-1-10(5-11)16(21)22)7-17-15(20)9-2-4-12-13(6-9)24-8-23-12/h2,4,6,10-11H,1,3,5,7-8H2,(H,17,20)(H,18,19)(H,21,22)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).