tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate

C17H23ClFNO4 — CID 166777054

IUPACtert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate
SMILESCOc1c([C@@H](C)O)cc(Cl)c(F)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23ClFNO4/c1-9(21)11-6-12(18)14(19)13(15(11)23-5)10-7-20(8-10)16(22)24-17(2,3)4/h6,9-10,21H,7-8H2,1-5H3/t9-/m1/s1
InChIKeyIBHRABASKDQPRH-SECBINFHSA-N
MW359.83 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate

tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate (PubChem CID 166777054) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate
PubChem CID166777054
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Nametert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate
SMILESCOc1c([C@@H](C)O)cc(Cl)c(F)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23ClFNO4/c1-9(21)11-6-12(18)14(19)13(15(11)23-5)10-7-20(8-10)16(22)24-17(2,3)4/h6,9-10,21H,7-8H2,1-5H3/t9-/m1/s1
InChIKeyIBHRABASKDQPRH-SECBINFHSA-N
XLogP3.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 86677811
tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
CID 161425917
tert-butyl 3-[5-(1-chloroethyl)-2-cyano-6-methoxy-3-methylphenyl]azetidine-1-carboxylate
CID 86677833
tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 90376677
tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate
CID 90375887
3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid
CID 89420895
[5-chloro-2-ethoxy-6-fluoro-3-(1-hydroxyethyl)phenyl] azetidine-1-carboxylate
CID 171745610
1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
CID 89423276
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate (CID 166777054) is tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate is COc1c([C@@H](C)O)cc(Cl)c(F)c1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate?
The InChIKey is IBHRABASKDQPRH-SECBINFHSA-N. The full InChI is InChI=1S/C17H23ClFNO4/c1-9(21)11-6-12(18)14(19)13(15(11)23-5)10-7-20(8-10)16(22)24-17(2,3)4/h6,9-10,21H,7-8H2,1-5H3/t9-/m1/s1.
What are the key properties of tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate?
tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate has a molecular weight of 359.83 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 166777054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).