cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid

C13H18N2O3 — CID 114181906

IUPACcis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCC1C[C@H](C(=O)NCc2cc[nH]c2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H18N2O3/c1-8-4-10(11(5-8)13(17)18)12(16)15-7-9-2-3-14-6-9/h2-3,6,8,10-11,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)/t8?,10-,11+/m0/s1
InChIKeyHRZQNCWVTOIDEN-JCBFREDQSA-N
MW250.30 g/mol
LogP1.38
Rot. Bonds4

About cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid

cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 114181906) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID114181906
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namecis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCC1C[C@H](C(=O)NCc2cc[nH]c2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H18N2O3/c1-8-4-10(11(5-8)13(17)18)12(16)15-7-9-2-3-14-6-9/h2-3,6,8,10-11,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)/t8?,10-,11+/m0/s1
InChIKeyHRZQNCWVTOIDEN-JCBFREDQSA-N
XLogP1.38
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 114181898
2-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165433
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
2-(1H-imidazol-2-ylmethylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391069
5-methyl-N-(1H-pyrrol-3-ylmethyl)oxolane-2-carboxamide
CID 106385224
4-methyl-2-(1H-pyrazol-5-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114390788
cis-(1R,2S)-4-methyl-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114185871
2-ethyl-N-(1H-pyrrol-3-ylmethyl)oxolane-3-carboxamide
CID 106386035
N-(1H-pyrrol-3-ylmethyl)cycloheptanecarboxamide
CID 106385859
4-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114390996

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid (CID 114181906) is cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid is CC1C[C@H](C(=O)NCc2cc[nH]c2)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is HRZQNCWVTOIDEN-JCBFREDQSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-4-10(11(5-8)13(17)18)12(16)15-7-9-2-3-14-6-9/h2-3,6,8,10-11,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)/t8?,10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid?
cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114181906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).