cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C14H20N2O3 — CID 114185864

IUPACcis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1cccc1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-16-8-4-5-10(16)9-15-13(17)11-6-2-3-7-12(11)14(18)19/h4-5,8,11-12H,2-3,6-7,9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyONIIPXJUGHBCTM-NEPJUHHUSA-N
MW264.32 g/mol
LogP1.53
Rot. Bonds4

About cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 114185864) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID114185864
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namecis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1cccc1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-16-8-4-5-10(16)9-15-13(17)11-6-2-3-7-12(11)14(18)19/h4-5,8,11-12H,2-3,6-7,9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyONIIPXJUGHBCTM-NEPJUHHUSA-N
XLogP1.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-4-methyl-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114185871
(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 106414767
2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106390529
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
1-amino-N-[(1-methylpyrrol-2-yl)methyl]cyclobutane-1-carboxamide
CID 106416698
2-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 104693313
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
5-(aminomethyl)-N-[(1-methylpyrrol-2-yl)methyl]oxolane-2-carboxamide
CID 114186150
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119140036

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 114185864) is cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is Cn1cccc1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ONIIPXJUGHBCTM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16-8-4-5-10(16)9-15-13(17)11-6-2-3-7-12(11)14(18)19/h4-5,8,11-12H,2-3,6-7,9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114185864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).