methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate

C12H13N5O4 — CID 101187486

IUPACmethyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-21-12(18)10-3-2-6-16(10)9-5-4-8(14-15-13)7-11(9)17(19)20/h4-5,7,10H,2-3,6H2,1H3/t10-/m0/s1
InChIKeyKOMULVUZKQCJLZ-JTQLQIEISA-N
MW291.27 g/mol
LogP2.68
Rot. Bonds4

About methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 101187486) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID101187486
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Namemethyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-21-12(18)10-3-2-6-16(10)9-5-4-8(14-15-13)7-11(9)17(19)20/h4-5,7,10H,2-3,6H2,1H3/t10-/m0/s1
InChIKeyKOMULVUZKQCJLZ-JTQLQIEISA-N
XLogP2.68
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate
CID 121388355
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate (CID 101187486) is methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is KOMULVUZKQCJLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N5O4/c1-21-12(18)10-3-2-6-16(10)9-5-4-8(14-15-13)7-11(9)17(19)20/h4-5,7,10H,2-3,6H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 101187486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).