(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one

C28H38N2O3 — CID 101166708

IUPAC(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@@H](OCc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C28H38N2O3/c1-4-28(5-2,32-3)25-17-12-20-29(25)30-24(19-18-22-13-8-6-9-14-22)26(27(30)31)33-21-23-15-10-7-11-16-23/h6-11,13-16,24-26H,4-5,12,17-21H2,1-3H3/t24-,25+,26+/m1/s1
InChIKeySBDUTBCJWHJDJJ-ZNZIZOMTSA-N
MW450.62 g/mol
LogP5.00
Rot. Bonds11

About (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one

(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one (PubChem CID 101166708) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
PubChem CID101166708
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@@H](OCc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C28H38N2O3/c1-4-28(5-2,32-3)25-17-12-20-29(25)30-24(19-18-22-13-8-6-9-14-22)26(27(30)31)33-21-23-15-10-7-11-16-23/h6-11,13-16,24-26H,4-5,12,17-21H2,1-3H3/t24-,25+,26+/m1/s1
InChIKeySBDUTBCJWHJDJJ-ZNZIZOMTSA-N
XLogP5.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-(3,3,3-trifluoropropyl)azetidin-2-one
CID 130192775
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
CID 11220816
(4R)-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 15395997
(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 15470883
(3R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenylmethoxyazetidin-2-one
CID 101069666
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
CID 101166701
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
CID 101166702
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 101166703
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
CID 101166704
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
CID 101166705
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
CID 101166706
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
CID 101166707

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one (CID 101166708) is (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one is CCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@@H](OCc2ccccc2)[C@H]1CCc1ccccc1.
What is the InChIKey of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is SBDUTBCJWHJDJJ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-4-28(5-2,32-3)25-17-12-20-29(25)30-24(19-18-22-13-8-6-9-14-22)26(27(30)31)33-21-23-15-10-7-11-16-23/h6-11,13-16,24-26H,4-5,12,17-21H2,1-3H3/t24-,25+,26+/m1/s1.
What are the key properties of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one?
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one has a molecular weight of 450.62 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 101166708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).