[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C18H17ClN2O5 — CID 7234170

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O5/c1-11-5-3-8-15(17(11)21(24)25)18(23)26-10-16(22)20-12(2)13-6-4-7-14(19)9-13/h3-9,12H,10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyJTRRRBPLSOXXDC-LBPRGKRZSA-N
MW376.80 g/mol
LogP3.59
Rot. Bonds6

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7234170) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7234170
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O5/c1-11-5-3-8-15(17(11)21(24)25)18(23)26-10-16(22)20-12(2)13-6-4-7-14(19)9-13/h3-9,12H,10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyJTRRRBPLSOXXDC-LBPRGKRZSA-N
XLogP3.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.59
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

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416496
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569452
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7861193
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7234170) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N[C@@H](C)c2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is JTRRRBPLSOXXDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11-5-3-8-15(17(11)21(24)25)18(23)26-10-16(22)20-12(2)13-6-4-7-14(19)9-13/h3-9,12H,10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7234170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).