benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate

C18H16ClFN4O2 — CID 164862659

IUPACbenzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILES[N-]=[N+]=NC1(c2ccc(Cl)c(F)c2)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H16ClFN4O2/c19-15-7-6-14(10-16(15)20)18(22-23-21)8-9-24(12-18)17(25)26-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyXGKRRRXBDCQIPZ-UHFFFAOYSA-N
MW374.80 g/mol
LogP5.03
Rot. Bonds4

About benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate

benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 164862659) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID164862659
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Namebenzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILES[N-]=[N+]=NC1(c2ccc(Cl)c(F)c2)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H16ClFN4O2/c19-15-7-6-14(10-16(15)20)18(22-23-21)8-9-24(12-18)17(25)26-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyXGKRRRXBDCQIPZ-UHFFFAOYSA-N
XLogP5.03
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.80
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate
CID 22172546
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816

Frequently Asked Questions

What is the IUPAC name of benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate (CID 164862659) is benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate is [N-]=[N+]=NC1(c2ccc(Cl)c(F)c2)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is XGKRRRXBDCQIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c19-15-7-6-14(10-16(15)20)18(22-23-21)8-9-24(12-18)17(25)26-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2.
What are the key properties of benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 374.80 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164862659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).