(3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one

C22H31NO3 — CID 56987650

IUPAC(3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one
SMILESC[C@H]1[C@@H](CC2CCC(c3ccccc3)CC2)C(=O)N1OC1CCCCO1
InChIInChI=1S/C22H31NO3/c1-16-20(22(24)23(16)26-21-9-5-6-14-25-21)15-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-4,7-8,16-17,19-21H,5-6,9-15H2,1H3/t16-,17?,19?,20+,21?/m0/s1
InChIKeySQYGQRPKCKODSP-GIWLXLKISA-N
MW357.49 g/mol
LogP4.66
Rot. Bonds5

About (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one

(3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one (PubChem CID 56987650) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one
PubChem CID56987650
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one
SMILESC[C@H]1[C@@H](CC2CCC(c3ccccc3)CC2)C(=O)N1OC1CCCCO1
InChIInChI=1S/C22H31NO3/c1-16-20(22(24)23(16)26-21-9-5-6-14-25-21)15-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-4,7-8,16-17,19-21H,5-6,9-15H2,1H3/t16-,17?,19?,20+,21?/m0/s1
InChIKeySQYGQRPKCKODSP-GIWLXLKISA-N
XLogP4.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one with MolForge

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Related Compounds

4-methyl-1-(oxan-2-yloxy)-3-(5-phenylpentyl)azetidin-2-one
CID 21268070
4-methyl-1-(oxan-2-yloxy)-3-prop-2-ynylazetidin-2-one
CID 18333989
3-(cyclohexylmethyl)-4-ethyl-1-(oxan-2-yloxy)azetidin-2-one
CID 54244937
4-methyl-1-(oxan-2-yloxy)-3-[(E)-3-thiophen-2-ylprop-2-enyl]azetidin-2-one
CID 21268063
(3R,4S)-3-[3-(4-chlorophenyl)propyl]-4-methyl-1-(oxan-2-yloxy)azetidin-2-one
CID 57026434
(3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one
CID 10936465
(3R,4S)-3-(2-methylpropyl)-1-(oxan-2-yloxy)-4-propan-2-ylazetidin-2-one
CID 57199576
(3R,4S)-3-(3-methylbutyl)-1-(oxan-2-yloxy)-4-propan-2-ylazetidin-2-one
CID 11098054
(4-propylcyclohexyl)benzene
CID 155887669
carbonyl difluoride;[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
CID 90949618
2-(4-phenylpiperidin-1-yl)cyclohexan-1-one
CID 15925759
benzene;cyclopropylbenzene
CID 144638417

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one (CID 56987650) is (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one is C[C@H]1[C@@H](CC2CCC(c3ccccc3)CC2)C(=O)N1OC1CCCCO1.
What is the InChIKey of (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one?
The InChIKey is SQYGQRPKCKODSP-GIWLXLKISA-N. The full InChI is InChI=1S/C22H31NO3/c1-16-20(22(24)23(16)26-21-9-5-6-14-25-21)15-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-4,7-8,16-17,19-21H,5-6,9-15H2,1H3/t16-,17?,19?,20+,21?/m0/s1.
What are the key properties of (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one?
(3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one has a molecular weight of 357.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one is sourced from PubChem (CID 56987650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).