(5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one

C19H19N5O4 — CID 58020029

IUPAC(5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@H]2CN=[N+]=[N-])cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O4/c1-28-18-7-5-13(12-23-16(11-21-22-20)6-8-19(23)25)9-17(18)14-3-2-4-15(10-14)24(26)27/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1
InChIKeyRGDXADOESUFNHB-INIZCTEOSA-N
MW381.39 g/mol
LogP4.07
Rot. Bonds7

About (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one

(5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 58020029) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID58020029
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name(5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@H]2CN=[N+]=[N-])cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O4/c1-28-18-7-5-13(12-23-16(11-21-22-20)6-8-19(23)25)9-17(18)14-3-2-4-15(10-14)24(26)27/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1
InChIKeyRGDXADOESUFNHB-INIZCTEOSA-N
XLogP4.07
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one (CID 58020029) is (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one is COc1ccc(CN2C(=O)CC[C@H]2CN=[N+]=[N-])cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is RGDXADOESUFNHB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-28-18-7-5-13(12-23-16(11-21-22-20)6-8-19(23)25)9-17(18)14-3-2-4-15(10-14)24(26)27/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one?
(5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 381.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 58020029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).