[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

C17H18N4O6 — CID 55422457

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H18N4O6/c1-9-7-15(20-27-9)19-16(22)10(2)26-17(23)11-3-6-13(18-12-4-5-12)14(8-11)21(24)25/h3,6-8,10,12,18H,4-5H2,1-2H3,(H,19,20,22)
InChIKeyGHTNRPATQRCARB-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.65
Rot. Bonds7

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 55422457) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID55422457
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H18N4O6/c1-9-7-15(20-27-9)19-16(22)10(2)26-17(23)11-3-6-13(18-12-4-5-12)14(8-11)21(24)25/h3,6-8,10,12,18H,4-5H2,1-2H3,(H,19,20,22)
InChIKeyGHTNRPATQRCARB-UHFFFAOYSA-N
XLogP2.65
TPSA136.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649993
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483020
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 17397368
[(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-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 40674484
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959161

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 55422457) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is Cc1cc(NC(=O)C(C)OC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)no1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is GHTNRPATQRCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-9-7-15(20-27-9)19-16(22)10(2)26-17(23)11-3-6-13(18-12-4-5-12)14(8-11)21(24)25/h3,6-8,10,12,18H,4-5H2,1-2H3,(H,19,20,22).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 374.35 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 55422457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).