(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid

C12H19NO5 — CID 71289873

IUPAC(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)NC(=O)C1CC(C(=O)O)C[C@H](C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-6(2)13-10(14)7-3-8(11(15)16)5-9(4-7)12(17)18/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-,9?/m1/s1
InChIKeyIOGBLSSARWHOSN-QJAFJHJLSA-N
MW257.29 g/mol
LogP0.71
Rot. Bonds4

About (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid

(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 71289873) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID71289873
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)NC(=O)C1CC(C(=O)O)C[C@H](C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-6(2)13-10(14)7-3-8(11(15)16)5-9(4-7)12(17)18/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-,9?/m1/s1
InChIKeyIOGBLSSARWHOSN-QJAFJHJLSA-N
XLogP0.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 127783603
trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93311717
3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115978031
9-amino-N-propan-2-ylbicyclo[3.3.1]nonane-3-carboxamide
CID 120983266
4-amino-3-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 62777735
(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 70985200
molecular hydrogen;N-propan-2-ylcyclohexanecarboxamide
CID 165395427
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782619
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
cis-(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 724026
cis-(1S,2S)-2-(hydroxymethyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 167023233
N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7303409

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid (CID 71289873) is (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid is CC(C)NC(=O)C1CC(C(=O)O)C[C@H](C(=O)O)C1.
What is the InChIKey of (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is IOGBLSSARWHOSN-QJAFJHJLSA-N. The full InChI is InChI=1S/C12H19NO5/c1-6(2)13-10(14)7-3-8(11(15)16)5-9(4-7)12(17)18/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-,9?/m1/s1.
What are the key properties of (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 71289873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).