[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

C17H15ClN2O5 — CID 7486608

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClN2O5/c1-11(16(21)19-10-12-5-3-2-4-6-12)25-17(22)14-9-13(20(23)24)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyIYJUWWIKRISGLV-NSHDSACASA-N
MW362.77 g/mol
LogP3.11
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 7486608) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID7486608
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClN2O5/c1-11(16(21)19-10-12-5-3-2-4-6-12)25-17(22)14-9-13(20(23)24)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyIYJUWWIKRISGLV-NSHDSACASA-N
XLogP3.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.11
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

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 42915222
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (CID 7486608) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is IYJUWWIKRISGLV-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-11(16(21)19-10-12-5-3-2-4-6-12)25-17(22)14-9-13(20(23)24)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7486608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).