(2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide

C19H19N3O4 — CID 10570052

IUPAC(2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H19N3O4/c1-20(13-15-8-5-9-16(11-15)22(25)26)19(24)21-17(12-18(21)23)10-14-6-3-2-4-7-14/h2-9,11,17H,10,12-13H2,1H3/t17-/m0/s1
InChIKeySLAQBNMEUCMGGS-KRWDZBQOSA-N
MW353.38 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide

(2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide (PubChem CID 10570052) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide
PubChem CID10570052
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H19N3O4/c1-20(13-15-8-5-9-16(11-15)22(25)26)19(24)21-17(12-18(21)23)10-14-6-3-2-4-7-14/h2-9,11,17H,10,12-13H2,1H3/t17-/m0/s1
InChIKeySLAQBNMEUCMGGS-KRWDZBQOSA-N
XLogP2.99
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
4-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopent-2-ene-1-carboxamide
CID 79210965
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041
2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532
(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 61165078
N-methyl-N-[(3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 60944375
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 60944721
N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 112841430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide?
The IUPAC name of (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide (CID 10570052) is (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide is CN(Cc1cccc([N+](=O)[O-])c1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide?
The InChIKey is SLAQBNMEUCMGGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-20(13-15-8-5-9-16(11-15)22(25)26)19(24)21-17(12-18(21)23)10-14-6-3-2-4-7-14/h2-9,11,17H,10,12-13H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide?
(2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-methyl-N-[(3-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 10570052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).