butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate

C16H20N4O3 — CID 168656033

IUPACbutyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C16H20N4O3/c1-2-3-8-23-16(22)13-4-6-14(7-5-13)20-11-12(9-15(20)21)10-18-19-17/h4-7,12H,2-3,8-11H2,1H3
InChIKeyDSBOAWFZFPNRPO-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.31
Rot. Bonds7

About butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate

butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168656033) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168656033
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namebutyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C16H20N4O3/c1-2-3-8-23-16(22)13-4-6-14(7-5-13)20-11-12(9-15(20)21)10-18-19-17/h4-7,12H,2-3,8-11H2,1H3
InChIKeyDSBOAWFZFPNRPO-UHFFFAOYSA-N
XLogP3.31
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
CID 168699215
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate
CID 168704840
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
CID 168656101
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 168655968
4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
CID 168655792
ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168672815
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168656033) is butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate is CCCCOC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1.
What is the InChIKey of butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is DSBOAWFZFPNRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-3-8-23-16(22)13-4-6-14(7-5-13)20-11-12(9-15(20)21)10-18-19-17/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate?
butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 316.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168656033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).