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

C25H40N2O3 — CID 101166701

IUPAC(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
SMILESCCCCC[C@H]1[C@@H](OCc2ccccc2)C(=O)N1N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C25H40N2O3/c1-5-8-10-16-21-23(30-19-20-14-11-9-12-15-20)24(28)27(21)26-18-13-17-22(26)25(6-2,7-3)29-4/h9,11-12,14-15,21-23H,5-8,10,13,16-19H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyCFIMZNRFVHZUEH-RJGXRXQPSA-N
MW416.61 g/mol
LogP4.95
Rot. Bonds12

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

(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one (PubChem CID 101166701) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
PubChem CID101166701
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
SMILESCCCCC[C@H]1[C@@H](OCc2ccccc2)C(=O)N1N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C25H40N2O3/c1-5-8-10-16-21-23(30-19-20-14-11-9-12-15-20)24(28)27(21)26-18-13-17-22(26)25(6-2,7-3)29-4/h9,11-12,14-15,21-23H,5-8,10,13,16-19H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyCFIMZNRFVHZUEH-RJGXRXQPSA-N
XLogP4.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-1-methylpiperidin-2-yl]-1-(3-phenylmethoxyazetidin-1-yl)propan-1-one
CID 97200599
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CID 124210724
(2R)-N-ethyl-2-methoxy-2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 131941043
2-phenylmethoxy-1-[(7S)-7-pyrrolidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 164641729
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-(3,3,3-trifluoropropyl)azetidin-2-one
CID 130192775
6-methoxy-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-2-one
CID 11045378
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11096870
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
CID 11220816
(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 15470883
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4R,5R)-5-phenylmethoxyhept-1-en-4-yl]prop-2-enamide
CID 24905696
[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 49836980
(3R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenylmethoxyazetidin-2-one
CID 101069666

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one (CID 101166701) is (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one is CCCCC[C@H]1[C@@H](OCc2ccccc2)C(=O)N1N1CCC[C@H]1C(CC)(CC)OC.
What is the InChIKey of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one?
The InChIKey is CFIMZNRFVHZUEH-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-5-8-10-16-21-23(30-19-20-14-11-9-12-15-20)24(28)27(21)26-18-13-17-22(26)25(6-2,7-3)29-4/h9,11-12,14-15,21-23H,5-8,10,13,16-19H2,1-4H3/t21-,22-,23+/m0/s1.
What are the key properties of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one has a molecular weight of 416.61 g/mol, XLogP of 4.95, 12 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-pentyl-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 101166701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).