[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

C14H16N2O5 — CID 8630084

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-8-7-10(3-6-12(8)16(19)20)14(18)21-9(2)13(17)15-11-4-5-11/h3,6-7,9,11H,4-5H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyRONSOBGBLZSWGB-VIFPVBQESA-N
MW292.29 g/mol
LogP1.73
Rot. Bonds5

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 8630084) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID8630084
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-8-7-10(3-6-12(8)16(19)20)14(18)21-9(2)13(17)15-11-4-5-11/h3,6-7,9,11H,4-5H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyRONSOBGBLZSWGB-VIFPVBQESA-N
XLogP1.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 7382068
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
CID 61322016
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (CID 8630084) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)O[C@@H](C)C(=O)NC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is RONSOBGBLZSWGB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-7-10(3-6-12(8)16(19)20)14(18)21-9(2)13(17)15-11-4-5-11/h3,6-7,9,11H,4-5H2,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 292.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8630084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).