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

C26H34N2O3 — CID 101166705

IUPAC(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@H](OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H34N2O3/c1-4-26(5-2,30-3)22-17-12-18-27(22)28-23(21-15-10-7-11-16-21)24(25(28)29)31-19-20-13-8-6-9-14-20/h6-11,13-16,22-24H,4-5,12,17-19H2,1-3H3/t22-,23-,24+/m0/s1
InChIKeyNSMYIIVMRIDUBY-KMDXXIMOSA-N
MW422.57 g/mol
LogP4.74
Rot. Bonds9

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

(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one (PubChem CID 101166705) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
PubChem CID101166705
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@H](OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H34N2O3/c1-4-26(5-2,30-3)22-17-12-18-27(22)28-23(21-15-10-7-11-16-21)24(25(28)29)31-19-20-13-8-6-9-14-20/h6-11,13-16,22-24H,4-5,12,17-19H2,1-3H3/t22-,23-,24+/m0/s1
InChIKeyNSMYIIVMRIDUBY-KMDXXIMOSA-N
XLogP4.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
(3S,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 134835524
1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone
CID 164637549
(3R,4R)-3-methyl-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 102376897
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-(3,3,3-trifluoropropyl)azetidin-2-one
CID 130192775
benzyl (4S)-4-(4-fluorophenyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 145818299
benzyl (4S)-4-(2-fluorophenyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 145818301
1-(2-(Benzyloxy)-1-phenylethyl)-4-(tert-butoxymethyl)-3,3-dimethyl-2-azetidinone
CID 494852
1-Benzyl-3-methyl-3-phenylmethoxyazetidin-2-one
CID 10446461
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
CID 11220816
(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-phenylmethoxyazetidin-2-one
CID 11588214

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one (CID 101166705) is (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one is CCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@H](OCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one?
The InChIKey is NSMYIIVMRIDUBY-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-4-26(5-2,30-3)22-17-12-18-27(22)28-23(21-15-10-7-11-16-21)24(25(28)29)31-19-20-13-8-6-9-14-20/h6-11,13-16,22-24H,4-5,12,17-19H2,1-3H3/t22-,23-,24+/m0/s1.
What are the key properties of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one has a molecular weight of 422.57 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 101166705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).