[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C20H27N3O5 — CID 11911064

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCC1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5/c1-12-4-3-5-16(13(12)2)22-19(24)11-28-20(25)14-6-9-17(21-15-7-8-15)18(10-14)23(26)27/h6,9-10,12-13,15-16,21H,3-5,7-8,11H2,1-2H3,(H,22,24)/t12-,13?,16+/m0/s1
InChIKeyAEIQOGNJGRMGBO-GMRULEOSSA-N
MW389.45 g/mol
LogP3.27
Rot. Bonds7

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 11911064) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID11911064
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCC1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5/c1-12-4-3-5-16(13(12)2)22-19(24)11-28-20(25)14-6-9-17(21-15-7-8-15)18(10-14)23(26)27/h6,9-10,12-13,15-16,21H,3-5,7-8,11H2,1-2H3,(H,22,24)/t12-,13?,16+/m0/s1
InChIKeyAEIQOGNJGRMGBO-GMRULEOSSA-N
XLogP3.27
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.27
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,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 11900625
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 11900606
1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11943679
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 98449010
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013496
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650413
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 11911064) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is CC1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is AEIQOGNJGRMGBO-GMRULEOSSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-4-3-5-16(13(12)2)22-19(24)11-28-20(25)14-6-9-17(21-15-7-8-15)18(10-14)23(26)27/h6,9-10,12-13,15-16,21H,3-5,7-8,11H2,1-2H3,(H,22,24)/t12-,13?,16+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 11911064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).