benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate

C18H17IN2O3 — CID 87407693

IUPACbenzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(C(=O)N(I)c2ccccc2)C1
InChIInChI=1S/C18H17IN2O3/c19-21(16-9-5-2-6-10-16)17(22)15-11-20(12-15)18(23)24-13-14-7-3-1-4-8-14/h1-10,15H,11-13H2
InChIKeyZFPNPIZMZJBVJR-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.64
Rot. Bonds4

About benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate

benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate (PubChem CID 87407693) has the molecular formula C18H17IN2O3 and a molecular weight of 436.25 g/mol. Its IUPAC name is benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate
PubChem CID87407693
Molecular FormulaC18H17IN2O3
Molecular Weight436.25 g/mol
Exact Mass436.03
IUPAC Namebenzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(C(=O)N(I)c2ccccc2)C1
InChIInChI=1S/C18H17IN2O3/c19-21(16-9-5-2-6-10-16)17(22)15-11-20(12-15)18(23)24-13-14-7-3-1-4-8-14/h1-10,15H,11-13H2
InChIKeyZFPNPIZMZJBVJR-UHFFFAOYSA-N
XLogP3.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458452
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate (CID 87407693) is benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(C(=O)N(I)c2ccccc2)C1.
What is the InChIKey of benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate?
The InChIKey is ZFPNPIZMZJBVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O3/c19-21(16-9-5-2-6-10-16)17(22)15-11-20(12-15)18(23)24-13-14-7-3-1-4-8-14/h1-10,15H,11-13H2.
What are the key properties of benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate?
benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate has a molecular weight of 436.25 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 87407693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).