[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

C17H23N3O5 — CID 7781576

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-10-5-3-4-6-14(10)19-16(21)11(2)25-17(22)12-7-8-13(18)15(9-12)20(23)24/h7-11,14H,3-6,18H2,1-2H3,(H,19,21)/t10-,11-,14-/m1/s1
InChIKeyCUVMKACAULPTSF-JTNHKYCSSA-N
MW349.39 g/mol
LogP2.42
Rot. Bonds5

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (PubChem CID 7781576) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
PubChem CID7781576
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-10-5-3-4-6-14(10)19-16(21)11(2)25-17(22)12-7-8-13(18)15(9-12)20(23)24/h7-11,14H,3-6,18H2,1-2H3,(H,19,21)/t10-,11-,14-/m1/s1
InChIKeyCUVMKACAULPTSF-JTNHKYCSSA-N
XLogP2.42
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42982182
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (CID 7781576) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The InChIKey is CUVMKACAULPTSF-JTNHKYCSSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-10-5-3-4-6-14(10)19-16(21)11(2)25-17(22)12-7-8-13(18)15(9-12)20(23)24/h7-11,14H,3-6,18H2,1-2H3,(H,19,21)/t10-,11-,14-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).