1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

C16H28N2O3 — CID 107419976

IUPAC1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCC1CNC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H28N2O3/c1-12-6-5-7-13(12)10-17-15(21)18-11-16(14(19)20)8-3-2-4-9-16/h12-13H,2-11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBGPPLXQKMWKKHB-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.76
Rot. Bonds5

About 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107419976) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107419976
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCC1CNC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H28N2O3/c1-12-6-5-7-13(12)10-17-15(21)18-11-16(14(19)20)8-3-2-4-9-16/h12-13H,2-11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBGPPLXQKMWKKHB-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107420021
4-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 107420020
1-[(1-hydroxycyclobutyl)methyl]-3-[(2-methylcyclohexyl)methyl]urea
CID 111438461
1-[[(3-methylcyclopentyl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 107414720
1-[(cyclobutylmethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451238
1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436924
1-[[(2,3-dimethylcyclopentyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436966
1-[[(2,6-dimethylpiperidin-1-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 83017877
1-[(thiolan-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 107297586
1-[(oxolan-3-ylmethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444790
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-[(2-methylcyclohexyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096800

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 107419976) is 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is CC1CCCC1CNC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BGPPLXQKMWKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-6-5-7-13(12)10-17-15(21)18-11-16(14(19)20)8-3-2-4-9-16/h12-13H,2-11H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107419976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).