cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid

C17H22ClNO3 — CID 120677230

IUPACcis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H22ClNO3/c1-17(2,10-11-4-3-5-13(18)8-11)16(22)19-14-7-6-12(9-14)15(20)21/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,21)/t12-,14+/m1/s1
InChIKeyYASBCZPPEHCVQS-OCCSQVGLSA-N
MW323.82 g/mol
LogP3.28
Rot. Bonds5

About cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677230) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677230
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Namecis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H22ClNO3/c1-17(2,10-11-4-3-5-13(18)8-11)16(22)19-14-7-6-12(9-14)15(20)21/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,21)/t12-,14+/m1/s1
InChIKeyYASBCZPPEHCVQS-OCCSQVGLSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533
cis-(1S,3R)-3-[2-(3-chlorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675394
3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid
CID 119347933
3-[2-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032691
cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120675522
cis-(1R,3S)-3-(2,2,4-trimethylpentanoylamino)cyclopentane-1-carboxylic acid
CID 120690552
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950081
cis-(1R,3S)-3-[(2,4-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324030
3-(3-chlorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropanamide
CID 111975796
3-chloro-N-(3-methylcyclopentyl)benzamide
CID 114549458
N-[2-(4-aminophenyl)ethyl]-3-(3-chlorophenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119547992

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid (CID 120677230) is cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid is CC(C)(Cc1cccc(Cl)c1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is YASBCZPPEHCVQS-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-17(2,10-11-4-3-5-13(18)8-11)16(22)19-14-7-6-12(9-14)15(20)21/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,21)/t12-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 323.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).