methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate

C17H16N2O4 — CID 12982647

IUPACmethyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1
InChIInChI=1S/C17H16N2O4/c1-23-17(20)16-15(13-8-5-9-14(10-13)19(21)22)18(16)11-12-6-3-2-4-7-12/h2-10,15-16H,11H2,1H3/t15-,16-,18?/m1/s1
InChIKeyDCLGQPBKFXQKAK-JNIOUFIGSA-N
MW312.33 g/mol
LogP2.69
Rot. Bonds5

About methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate

methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate (PubChem CID 12982647) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
PubChem CID12982647
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namemethyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1
InChIInChI=1S/C17H16N2O4/c1-23-17(20)16-15(13-8-5-9-14(10-13)19(21)22)18(16)11-12-6-3-2-4-7-12/h2-10,15-16H,11H2,1H3/t15-,16-,18?/m1/s1
InChIKeyDCLGQPBKFXQKAK-JNIOUFIGSA-N
XLogP2.69
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527
dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774447
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
CID 87616790
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate (CID 12982647) is methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate is COC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1.
What is the InChIKey of methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The InChIKey is DCLGQPBKFXQKAK-JNIOUFIGSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-23-17(20)16-15(13-8-5-9-14(10-13)19(21)22)18(16)11-12-6-3-2-4-7-12/h2-10,15-16H,11H2,1H3/t15-,16-,18?/m1/s1.
What are the key properties of methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 12982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).