cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C20H24N2O3 — CID 120678201

IUPACcis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1C
InChIInChI=1S/C20H24N2O3/c1-12-6-4-5-7-18(12)22-13(2)10-17(14(22)3)19(23)21-16-9-8-15(11-16)20(24)25/h4-7,10,15-16H,8-9,11H2,1-3H3,(H,21,23)(H,24,25)/t15-,16+/m1/s1
InChIKeyQDMRCLQXPYYSHL-CVEARBPZSA-N
MW340.42 g/mol
LogP3.39
Rot. Bonds4

About cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678201) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678201
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namecis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1C
InChIInChI=1S/C20H24N2O3/c1-12-6-4-5-7-18(12)22-13(2)10-17(14(22)3)19(23)21-16-9-8-15(11-16)20(24)25/h4-7,10,15-16H,8-9,11H2,1-3H3,(H,21,23)(H,24,25)/t15-,16+/m1/s1
InChIKeyQDMRCLQXPYYSHL-CVEARBPZSA-N
XLogP3.39
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(2-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453913
2,5-dimethyl-1-(2-methylphenyl)-N-piperidin-4-ylpyrrole-3-carboxamide;hydrochloride
CID 119390059
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674947
N-cyclohexyl-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 25394128
3-[(2-hydroxy-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032729
4-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808371
[2-(cyclopropylamino)-2-oxoethyl] 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 47003761
N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 167775581
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
cis-(1R,3S)-3-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678931
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
CID 119347913

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678201) is cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1ccccc1-n1c(C)cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1C.
What is the InChIKey of cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is QDMRCLQXPYYSHL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12-6-4-5-7-18(12)22-13(2)10-17(14(22)3)19(23)21-16-9-8-15(11-16)20(24)25/h4-7,10,15-16H,8-9,11H2,1-3H3,(H,21,23)(H,24,25)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).