[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C17H20ClN3O6 — CID 8604082

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20ClN3O6/c1-10-4-2-3-5-13(10)19-17(24)20-15(22)9-27-16(23)12-8-11(18)6-7-14(12)21(25)26/h6-8,10,13H,2-5,9H2,1H3,(H2,19,20,22,24)/t10-,13-/m1/s1
InChIKeyFILMWRVQHFWKIA-ZWNOBZJWSA-N
MW397.82 g/mol
LogP2.81
Rot. Bonds5

About [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 8604082) has the molecular formula C17H20ClN3O6 and a molecular weight of 397.82 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID8604082
Molecular FormulaC17H20ClN3O6
Molecular Weight397.82 g/mol
Exact Mass397.10
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20ClN3O6/c1-10-4-2-3-5-13(10)19-17(24)20-15(22)9-27-16(23)12-8-11(18)6-7-14(12)21(25)26/h6-8,10,13H,2-5,9H2,1H3,(H2,19,20,22,24)/t10-,13-/m1/s1
InChIKeyFILMWRVQHFWKIA-ZWNOBZJWSA-N
XLogP2.81
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367922
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650566
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013276
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 8604082) is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is FILMWRVQHFWKIA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H20ClN3O6/c1-10-4-2-3-5-13(10)19-17(24)20-15(22)9-27-16(23)12-8-11(18)6-7-14(12)21(25)26/h6-8,10,13H,2-5,9H2,1H3,(H2,19,20,22,24)/t10-,13-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 397.82 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 8604082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).