benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate

C19H20FNO3 — CID 140788019

IUPACbenzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
SMILESCOc1ccc(C[C@H]2[C@@H](F)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20FNO3/c1-23-16-9-7-14(8-10-16)11-18-17(20)12-21(18)19(22)24-13-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyZNSLRBCQXDHNDZ-ROUUACIJSA-N
MW329.37 g/mol
LogP3.60
Rot. Bonds5

About benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate

benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate (PubChem CID 140788019) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
PubChem CID140788019
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Namebenzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
SMILESCOc1ccc(C[C@H]2[C@@H](F)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20FNO3/c1-23-16-9-7-14(8-10-16)11-18-17(20)12-21(18)19(22)24-13-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyZNSLRBCQXDHNDZ-ROUUACIJSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate (CID 140788019) is benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate is COc1ccc(C[C@H]2[C@@H](F)CN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate?
The InChIKey is ZNSLRBCQXDHNDZ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-23-16-9-7-14(8-10-16)11-18-17(20)12-21(18)19(22)24-13-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate?
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate has a molecular weight of 329.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 140788019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).