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

C24H38N2O3 — CID 101166707

IUPAC(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@@H](OCc2ccccc2)[C@H]1CC(C)C
InChIInChI=1S/C24H38N2O3/c1-6-24(7-2,28-5)21-14-11-15-25(21)26-20(16-18(3)4)22(23(26)27)29-17-19-12-9-8-10-13-19/h8-10,12-13,18,20-22H,6-7,11,14-17H2,1-5H3/t20-,21+,22+/m1/s1
InChIKeySTKIVRRSIOTHIA-FSSWDIPSSA-N
MW402.58 g/mol
LogP4.41
Rot. Bonds10

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

(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one (PubChem CID 101166707) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
PubChem CID101166707
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@@H](OCc2ccccc2)[C@H]1CC(C)C
InChIInChI=1S/C24H38N2O3/c1-6-24(7-2,28-5)21-14-11-15-25(21)26-20(16-18(3)4)22(23(26)27)29-17-19-12-9-8-10-13-19/h8-10,12-13,18,20-22H,6-7,11,14-17H2,1-5H3/t20-,21+,22+/m1/s1
InChIKeySTKIVRRSIOTHIA-FSSWDIPSSA-N
XLogP4.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 164641729
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CID 130192775
6-methoxy-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-2-one
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(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-propan-2-ylazetidin-2-one
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CID 11367993
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CID 15470883
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4R,5R)-5-phenylmethoxyhept-1-en-4-yl]prop-2-enamide
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(2R)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(1R)-1-phenylmethoxypropyl]-2,3-dihydropyridin-6-one
CID 24905697
(3R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenylmethoxyazetidin-2-one
CID 101069666
(4S)-3-[(2R)-4-methyl-2-phenylmethoxypent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one (CID 101166707) is (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one is CCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@@H](OCc2ccccc2)[C@H]1CC(C)C.
What is the InChIKey of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is STKIVRRSIOTHIA-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-6-24(7-2,28-5)21-14-11-15-25(21)26-20(16-18(3)4)22(23(26)27)29-17-19-12-9-8-10-13-19/h8-10,12-13,18,20-22H,6-7,11,14-17H2,1-5H3/t20-,21+,22+/m1/s1.
What are the key properties of (3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one has a molecular weight of 402.58 g/mol, XLogP of 4.41, 10 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-methylpropyl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 101166707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).