(3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one

C22H25NO4 — CID 134918253

IUPAC(3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one
SMILESC=CCCN1C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1O
InChIInChI=1S/C22H25NO4/c1-2-3-14-23-21(24)19(26-15-17-10-6-4-7-11-17)20(22(23)25)27-16-18-12-8-5-9-13-18/h2,4-13,19-21,24H,1,3,14-16H2/t19-,20-,21?/m1/s1
InChIKeyJCMSIEBWAROZCS-OSBQEZSISA-N
MW367.44 g/mol
LogP2.89
Rot. Bonds9

About (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one

(3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one (PubChem CID 134918253) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one
PubChem CID134918253
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name(3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one
SMILESC=CCCN1C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1O
InChIInChI=1S/C22H25NO4/c1-2-3-14-23-21(24)19(26-15-17-10-6-4-7-11-17)20(22(23)25)27-16-18-12-8-5-9-13-18/h2,4-13,19-21,24H,1,3,14-16H2/t19-,20-,21?/m1/s1
InChIKeyJCMSIEBWAROZCS-OSBQEZSISA-N
XLogP2.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one?
The IUPAC name of (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one (CID 134918253) is (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one?
The canonical SMILES for (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one is C=CCCN1C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1O.
What is the InChIKey of (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one?
The InChIKey is JCMSIEBWAROZCS-OSBQEZSISA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-3-14-23-21(24)19(26-15-17-10-6-4-7-11-17)20(22(23)25)27-16-18-12-8-5-9-13-18/h2,4-13,19-21,24H,1,3,14-16H2/t19-,20-,21?/m1/s1.
What are the key properties of (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one?
(3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one has a molecular weight of 367.44 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-but-3-enyl-5-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-one is sourced from PubChem (CID 134918253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).