[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C15H21N3O4 — CID 8549722

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C15H21N3O4/c1-10-5-2-3-6-11(10)17-15(21)18-13(19)9-22-14(20)12-7-4-8-16-12/h4,7-8,10-11,16H,2-3,5-6,9H2,1H3,(H2,17,18,19,21)/t10-,11+/m0/s1
InChIKeyDRNMXKIPDBNQEZ-WDEREUQCSA-N
MW307.35 g/mol
LogP1.58
Rot. Bonds4

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8549722) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8549722
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C15H21N3O4/c1-10-5-2-3-6-11(10)17-15(21)18-13(19)9-22-14(20)12-7-4-8-16-12/h4,7-8,10-11,16H,2-3,5-6,9H2,1H3,(H2,17,18,19,21)/t10-,11+/m0/s1
InChIKeyDRNMXKIPDBNQEZ-WDEREUQCSA-N
XLogP1.58
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723695
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956597
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508062
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838244
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194099
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-phenoxyacetate
CID 11920173

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8549722) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc[nH]1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is DRNMXKIPDBNQEZ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10-5-2-3-6-11(10)17-15(21)18-13(19)9-22-14(20)12-7-4-8-16-12/h4,7-8,10-11,16H,2-3,5-6,9H2,1H3,(H2,17,18,19,21)/t10-,11+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).