[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate

C19H19ClN2O5 — CID 7594531

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19ClN2O5/c1-2-6-16(13-7-4-3-5-8-13)21-18(23)12-27-19(24)14-9-10-15(20)17(11-14)22(25)26/h3-5,7-11,16H,2,6,12H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyBIZVVFDEZJQALQ-MRXNPFEDSA-N
MW390.82 g/mol
LogP4.06
Rot. Bonds8

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7594531) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
PubChem CID7594531
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19ClN2O5/c1-2-6-16(13-7-4-3-5-8-13)21-18(23)12-27-19(24)14-9-10-15(20)17(11-14)22(25)26/h3-5,7-11,16H,2,6,12H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyBIZVVFDEZJQALQ-MRXNPFEDSA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.06
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-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764877
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7866022
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate (CID 7594531) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate is CCC[C@@H](NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is BIZVVFDEZJQALQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-2-6-16(13-7-4-3-5-8-13)21-18(23)12-27-19(24)14-9-10-15(20)17(11-14)22(25)26/h3-5,7-11,16H,2,6,12H2,1H3,(H,21,23)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 390.82 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7594531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).