(3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one

C27H34ClNO2 — CID 118717234

IUPAC(3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C27H34ClNO2/c1-17(2)21-15-14-18(3)16-24(21)31-26-25(22-12-8-9-13-23(22)28)29(27(26)30)19(4)20-10-6-5-7-11-20/h5-13,17-19,21,24-26H,14-16H2,1-4H3/t18-,19+,21+,24-,25-,26+/m1/s1
InChIKeyAANYMKGWQCHPQS-TVTVKVKFSA-N
MW440.03 g/mol
LogP6.83
Rot. Bonds6

About (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one

(3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one (PubChem CID 118717234) has the molecular formula C27H34ClNO2 and a molecular weight of 440.03 g/mol. Its IUPAC name is (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one
PubChem CID118717234
Molecular FormulaC27H34ClNO2
Molecular Weight440.03 g/mol
Exact Mass439.23
IUPAC Name(3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C27H34ClNO2/c1-17(2)21-15-14-18(3)16-24(21)31-26-25(22-12-8-9-13-23(22)28)29(27(26)30)19(4)20-10-6-5-7-11-20/h5-13,17-19,21,24-26H,14-16H2,1-4H3/t18-,19+,21+,24-,25-,26+/m1/s1
InChIKeyAANYMKGWQCHPQS-TVTVKVKFSA-N
XLogP6.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one?
The IUPAC name of (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one (CID 118717234) is (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one?
The InChIKey is AANYMKGWQCHPQS-TVTVKVKFSA-N. The full InChI is InChI=1S/C27H34ClNO2/c1-17(2)21-15-14-18(3)16-24(21)31-26-25(22-12-8-9-13-23(22)28)29(27(26)30)19(4)20-10-6-5-7-11-20/h5-13,17-19,21,24-26H,14-16H2,1-4H3/t18-,19+,21+,24-,25-,26+/m1/s1.
What are the key properties of (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one?
(3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one has a molecular weight of 440.03 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-chlorophenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one is sourced from PubChem (CID 118717234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).