2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C17H31NO3 — CID 79490717

IUPAC2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)N(CC(C)C)C(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C17H31NO3/c1-5-13(6-2)18(11-12(3)4)16(19)14-9-7-8-10-15(14)17(20)21/h12-15H,5-11H2,1-4H3,(H,20,21)
InChIKeyANFPBNWJIHCYRA-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.55
Rot. Bonds7

About 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 79490717) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID79490717
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)N(CC(C)C)C(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C17H31NO3/c1-5-13(6-2)18(11-12(3)4)16(19)14-9-7-8-10-15(14)17(20)21/h12-15H,5-11H2,1-4H3,(H,20,21)
InChIKeyANFPBNWJIHCYRA-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
4-amino-N-(2-methylpropyl)-N-pentan-3-yloxolane-3-carboxamide
CID 79490741
cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93469209
2-(cyclopentylamino)-N-(2-methylpropyl)-N-pentan-3-ylacetamide
CID 79490010
6-methyl-N-(2-methylpropyl)-N-pentan-3-ylpiperidine-3-carboxamide
CID 79488415
2-[2-methylpropyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948640
2-[2-methylpropyl(pentan-3-yl)sulfamoyl]cyclopentane-1-carboxylic acid
CID 103343203
cis-(1R,3S)-3-amino-N-(2-methylpropyl)-N-pentan-3-ylcyclopentane-1-carboxamide
CID 97159337
(3R)-1-[2-methylpropyl(pentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120208
1-[2-methylpropyl(pentan-3-yl)carbamoyl]azetidine-3-carboxylic acid
CID 79491050
cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114092372

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 79490717) is 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCC(CC)N(CC(C)C)C(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ANFPBNWJIHCYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-13(6-2)18(11-12(3)4)16(19)14-9-7-8-10-15(14)17(20)21/h12-15H,5-11H2,1-4H3,(H,20,21).
What are the key properties of 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79490717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).