(1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

C21H31N2O4- — CID 11916590

IUPAC(1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)NNC(=O)CCC1CCCCC1
InChIInChI=1S/C21H32N2O4/c1-12(2)17-14-9-10-15(17)19(21(26)27)18(14)20(25)23-22-16(24)11-8-13-6-4-3-5-7-13/h13-15,18-19H,3-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t14-,15+,18-,19+/m1/s1
InChIKeyLHKHEXGCGNWVRO-OHQAAIJDSA-M
MW375.49 g/mol
LogP1.85
Rot. Bonds5

About (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

(1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11916590) has the molecular formula C21H31N2O4- and a molecular weight of 375.49 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11916590
Molecular FormulaC21H31N2O4-
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)NNC(=O)CCC1CCCCC1
InChIInChI=1S/C21H32N2O4/c1-12(2)17-14-9-10-15(17)19(21(26)27)18(14)20(25)23-22-16(24)11-8-13-6-4-3-5-7-13/h13-15,18-19H,3-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t14-,15+,18-,19+/m1/s1
InChIKeyLHKHEXGCGNWVRO-OHQAAIJDSA-M
XLogP1.85
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124713566
(3-cyclohexylpropanoylamino)thiourea
CID 65214782
methyl N-(3-cyclohexylpropanoylamino)carbamodithioate
CID 57393620
(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 124678406
sodium 3-cyclopentylpropanoate
CID 162201470
1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea
CID 9425467
3-cyclohexyl-N'-[2-(4-ethylphenoxy)acetyl]propanehydrazide
CID 9472140
3-cyclohexyl-N'-(3,5-dichloro-4-pyridinyl)propanehydrazide
CID 57412746
3-cyclopentyl-N-prop-2-ynylpropanamide
CID 60646217
N-(2-amino-2-methylpropyl)-3-cyclopentylpropanamide
CID 81425234
3-cyclopentyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)propanamide
CID 103895541
3-cyclohexyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]propanehydrazide
CID 7780052

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (CID 11916590) is (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)NNC(=O)CCC1CCCCC1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LHKHEXGCGNWVRO-OHQAAIJDSA-M. The full InChI is InChI=1S/C21H32N2O4/c1-12(2)17-14-9-10-15(17)19(21(26)27)18(14)20(25)23-22-16(24)11-8-13-6-4-3-5-7-13/h13-15,18-19H,3-11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t14-,15+,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11916590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).