[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

C19H19N3O5 — CID 7649941

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H19N3O5/c1-12(18(23)21-14-5-3-2-4-6-14)27-19(24)13-7-10-16(20-15-8-9-15)17(11-13)22(25)26/h2-7,10-12,15,20H,8-9H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyOINJDMKSFBAZEQ-GFCCVEGCSA-N
MW369.38 g/mol
LogP3.35
Rot. Bonds7

About [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7649941) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7649941
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H19N3O5/c1-12(18(23)21-14-5-3-2-4-6-14)27-19(24)13-7-10-16(20-15-8-9-15)17(11-13)22(25)26/h2-7,10-12,15,20H,8-9H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyOINJDMKSFBAZEQ-GFCCVEGCSA-N
XLogP3.35
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.35
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'}

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649993
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 55422457
[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 7709474
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649969
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262293
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7649941) is [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is OINJDMKSFBAZEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12(18(23)21-14-5-3-2-4-6-14)27-19(24)13-7-10-16(20-15-8-9-15)17(11-13)22(25)26/h2-7,10-12,15,20H,8-9H2,1H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 369.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7649941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).