(2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one

C14H18ClNO — CID 156761938

IUPAC(2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one
SMILESCC(C)(C)N1CC(=O)[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c1-14(2,3)16-9-13(17)12(16)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyATDOWTGIXLUHOX-LBPRGKRZSA-N
MW251.76 g/mol
LogP2.93
Rot. Bonds2

About (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one

(2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one (PubChem CID 156761938) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one.

Molecular Properties

Compound Name(2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one
PubChem CID156761938
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one
SMILESCC(C)(C)N1CC(=O)[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c1-14(2,3)16-9-13(17)12(16)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyATDOWTGIXLUHOX-LBPRGKRZSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451
(6S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-one
CID 126669797
3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione
CID 64880952
1-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazin-2-one
CID 110873659
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
3-[(4-chlorophenyl)methyl]bicyclo[3.2.1]octan-8-one
CID 18378996
3-[(4-chlorophenyl)methyl]-1-methylpyrrolidine
CID 70566660
6-[(4-chlorophenyl)methyl]piperidin-2-one;ethane
CID 142132062
6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one
CID 57193165
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722
2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate
CID 174804298
(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 126642033

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one?
The IUPAC name of (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one (CID 156761938) is (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one.
What is the SMILES notation for (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one?
The canonical SMILES for (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one is CC(C)(C)N1CC(=O)[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one?
The InChIKey is ATDOWTGIXLUHOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2,3)16-9-13(17)12(16)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one?
(2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one has a molecular weight of 251.76 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-2-[(4-chlorophenyl)methyl]azetidin-3-one is sourced from PubChem (CID 156761938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).