benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate

C18H22BrNO3 — CID 70532002

IUPACbenzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
SMILESC=CC[C@H]1C(Br)C(O)N1C(C(=O)OCc1ccccc1)=C(C)C
InChIInChI=1S/C18H22BrNO3/c1-4-8-14-15(19)17(21)20(14)16(12(2)3)18(22)23-11-13-9-6-5-7-10-13/h4-7,9-10,14-15,17,21H,1,8,11H2,2-3H3/t14-,15?,17?/m0/s1
InChIKeyDWZPNTLKEBYYMU-UQPPLGOBSA-N
MW380.28 g/mol
LogP3.37
Rot. Bonds6

About benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate

benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 70532002) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID70532002
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Namebenzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
SMILESC=CC[C@H]1C(Br)C(O)N1C(C(=O)OCc1ccccc1)=C(C)C
InChIInChI=1S/C18H22BrNO3/c1-4-8-14-15(19)17(21)20(14)16(12(2)3)18(22)23-11-13-9-6-5-7-10-13/h4-7,9-10,14-15,17,21H,1,8,11H2,2-3H3/t14-,15?,17?/m0/s1
InChIKeyDWZPNTLKEBYYMU-UQPPLGOBSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate (CID 70532002) is benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate is C=CC[C@H]1C(Br)C(O)N1C(C(=O)OCc1ccccc1)=C(C)C.
What is the InChIKey of benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is DWZPNTLKEBYYMU-UQPPLGOBSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-4-8-14-15(19)17(21)20(14)16(12(2)3)18(22)23-11-13-9-6-5-7-10-13/h4-7,9-10,14-15,17,21H,1,8,11H2,2-3H3/t14-,15?,17?/m0/s1.
What are the key properties of benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 380.28 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 70532002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).