1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid

C13H22N2O3 — CID 83213759

IUPAC1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c1-13(11(16)17)7-3-2-6-10(13)14-12(18)15-8-4-5-9-15/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeySIJADVWVAZCPIZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.83
Rot. Bonds2

About 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid

1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 83213759) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID83213759
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3/c1-13(11(16)17)7-3-2-6-10(13)14-12(18)15-8-4-5-9-15/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeySIJADVWVAZCPIZ-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83213614
1-methyl-2-(piperidine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 83214218
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765389
1-methyl-2-(piperazine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 82762890
2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762966
1-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103500550
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82764153
2-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 103357296
1-methyl-2-[(2-methylazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82766003
2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765853
1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82765079
2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 116635681

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid (CID 83213759) is 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)N1CCCC1.
What is the InChIKey of 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SIJADVWVAZCPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(11(16)17)7-3-2-6-10(13)14-12(18)15-8-4-5-9-15/h10H,2-9H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid?
1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83213759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).