2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C12H21NO4 — CID 107214907

IUPAC2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC[C@@H](CO)NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO4/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(16)17/h8-10,14H,2-7H2,1H3,(H,13,15)(H,16,17)/t8-,9?,10?/m0/s1
InChIKeyTVBOXGCAAZGGPI-IDKOKCKLSA-N
MW243.30 g/mol
LogP0.76
Rot. Bonds5

About 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 107214907) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID107214907
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC[C@@H](CO)NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO4/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(16)17/h8-10,14H,2-7H2,1H3,(H,13,15)(H,16,17)/t8-,9?,10?/m0/s1
InChIKeyTVBOXGCAAZGGPI-IDKOKCKLSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxybutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60942127
cis-(1S,2R)-2-(1-cyclopropylbutan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114092378
N-[(2S)-1-hydroxybutan-2-yl]cyclohexanecarboxamide
CID 854995
2-(3-ethylpentan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63841768
2-(aminomethyl)-N-[(2R)-1-hydroxybutan-2-yl]cyclopentane-1-carboxamide
CID 107221301
cis-(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 724026
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 107214513
N-[(2R)-1-hydroxybutan-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 103920219
2-(3-methylpentan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978580
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40579347
cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 106344045
2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979033

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 107214907) is 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CC[C@@H](CO)NC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is TVBOXGCAAZGGPI-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(16)17/h8-10,14H,2-7H2,1H3,(H,13,15)(H,16,17)/t8-,9?,10?/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107214907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).