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

C24H38N2O3 — CID 134919886

IUPAC(3S,4S)-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-/m0/s1
InChIKeySTKIVRRSIOTHIA-FKBYEOEOSA-N
MW402.58 g/mol
LogP4.41
Rot. Bonds10

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

(3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one (PubChem CID 134919886) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
PubChem CID134919886
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name(3S,4S)-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-/m0/s1
InChIKeySTKIVRRSIOTHIA-FKBYEOEOSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one (CID 134919886) is (3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-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,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is STKIVRRSIOTHIA-FKBYEOEOSA-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-/m0/s1.
What are the key properties of (3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one?
(3S,4S)-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,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 134919886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).