4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid

C12H21NO3 — CID 60949608

IUPAC4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(CC1CCCCC1)C(=O)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,15,16)
InChIKeyWXYIDALKGHFCPA-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds5

About 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid

4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid (PubChem CID 60949608) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid
PubChem CID60949608
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(CC1CCCCC1)C(=O)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,15,16)
InChIKeyWXYIDALKGHFCPA-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclopentylmethyl(methyl)amino]-4-oxobutanoic acid
CID 63632290
3-chloro-N-(cyclopentylmethyl)-N-methylpropanamide
CID 63631256
cycloheptylmethyl(methyl)carbamic acid
CID 146255648
5-[cyclohexylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965595
2-amino-N-(cyclopentylmethyl)-N-methylacetamide
CID 63657332
4-amino-N-(cyclohexylmethyl)-N-methyl-4-phenylbutanamide
CID 63324123
ethyl 4-[cyclobutylmethyl(methyl)amino]-4-oxobutanoate
CID 63939436
2-[1-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61071131
2-[[cyclopentylmethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 63656971
3-[(2-cycloheptylacetyl)-methylamino]propanoic acid
CID 115736297
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 62861745
3-amino-N-(cyclohexylmethyl)-N-methylbutanamide
CID 60963947

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid (CID 60949608) is 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid is CN(CC1CCCCC1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is WXYIDALKGHFCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid?
4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 60949608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).