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

C28H37NO2 — CID 118717240

IUPAC(3S,4R)-4-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCc1cccc([C@@H]2[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(=O)N2[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C28H37NO2/c1-18(2)24-15-14-20(4)17-25(24)31-27-26(23-13-9-10-19(3)16-23)29(28(27)30)21(5)22-11-7-6-8-12-22/h6-13,16,18,20-21,24-27H,14-15,17H2,1-5H3/t20-,21+,24+,25-,26-,27+/m1/s1
InChIKeyWCHJIOSTUBZYQM-IUSASLOISA-N
MW419.61 g/mol
LogP6.49
Rot. Bonds6

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

(3S,4R)-4-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one (PubChem CID 118717240) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (3S,4R)-4-(3-methylphenyl)-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-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one
PubChem CID118717240
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name(3S,4R)-4-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCc1cccc([C@@H]2[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(=O)N2[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C28H37NO2/c1-18(2)24-15-14-20(4)17-25(24)31-27-26(23-13-9-10-19(3)16-23)29(28(27)30)21(5)22-11-7-6-8-12-22/h6-13,16,18,20-21,24-27H,14-15,17H2,1-5H3/t20-,21+,24+,25-,26-,27+/m1/s1
InChIKeyWCHJIOSTUBZYQM-IUSASLOISA-N
XLogP6.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-4-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one (CID 118717240) is (3S,4R)-4-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one is Cc1cccc([C@@H]2[C@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(=O)N2[C@@H](C)c2ccccc2)c1.
What is the InChIKey of (3S,4R)-4-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one?
The InChIKey is WCHJIOSTUBZYQM-IUSASLOISA-N. The full InChI is InChI=1S/C28H37NO2/c1-18(2)24-15-14-20(4)17-25(24)31-27-26(23-13-9-10-19(3)16-23)29(28(27)30)21(5)22-11-7-6-8-12-22/h6-13,16,18,20-21,24-27H,14-15,17H2,1-5H3/t20-,21+,24+,25-,26-,27+/m1/s1.
What are the key properties of (3S,4R)-4-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one?
(3S,4R)-4-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one has a molecular weight of 419.61 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methylphenyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-[(1S)-1-phenylethyl]azetidin-2-one is sourced from PubChem (CID 118717240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).