1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H24N2O4 — CID 99576677

IUPAC1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H](NC(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C15H24N2O4/c1-9(2)16-12(18)10-4-3-5-11(8-10)17-13(19)15(6-7-15)14(20)21/h9-11H,3-8H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyTWEKWENMMJLTMW-WDEREUQCSA-N
MW296.37 g/mol
LogP1.05
Rot. Bonds5

About 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 99576677) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID99576677
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H](NC(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C15H24N2O4/c1-9(2)16-12(18)10-4-3-5-11(8-10)17-13(19)15(6-7-15)14(20)21/h9-11H,3-8H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyTWEKWENMMJLTMW-WDEREUQCSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 99576677) is 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is CC(C)NC(=O)[C@H]1CCC[C@@H](NC(=O)C2(C(=O)O)CC2)C1.
What is the InChIKey of 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is TWEKWENMMJLTMW-WDEREUQCSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-9(2)16-12(18)10-4-3-5-11(8-10)17-13(19)15(6-7-15)14(20)21/h9-11H,3-8H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11+/m0/s1.
What are the key properties of 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 99576677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).