benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate

C18H17BrFNO2 — CID 140788018

IUPACbenzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](F)[C@@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO2/c19-15-8-6-13(7-9-15)10-17-16(20)11-21(17)18(22)23-12-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2/t16-,17-/m0/s1
InChIKeyJRLHDLIYJRGKRY-IRXDYDNUSA-N
MW378.24 g/mol
LogP4.35
Rot. Bonds4

About benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate

benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 140788018) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID140788018
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Namebenzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](F)[C@@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO2/c19-15-8-6-13(7-9-15)10-17-16(20)11-21(17)18(22)23-12-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2/t16-,17-/m0/s1
InChIKeyJRLHDLIYJRGKRY-IRXDYDNUSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate (CID 140788018) is benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](F)[C@@H]1Cc1ccc(Br)cc1.
What is the InChIKey of benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is JRLHDLIYJRGKRY-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c19-15-8-6-13(7-9-15)10-17-16(20)11-21(17)18(22)23-12-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2/t16-,17-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 378.24 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 140788018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).