(4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

C22H24N2O3S — CID 70116801

IUPAC(4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESC=CCN1C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H](c2ccsc2)C1
InChIInChI=1S/C22H24N2O3S/c1-2-9-23-12-19(17-8-10-28-15-17)20(13-23)21(25)24-18(14-27-22(24)26)11-16-6-4-3-5-7-16/h2-8,10,15,18-20H,1,9,11-14H2/t18-,19-,20-/m0/s1
InChIKeyLKSVWNFGXRCOFL-UFYCRDLUSA-N
MW396.51 g/mol
LogP3.54
Rot. Bonds6

About (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 70116801) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID70116801
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESC=CCN1C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H](c2ccsc2)C1
InChIInChI=1S/C22H24N2O3S/c1-2-9-23-12-19(17-8-10-28-15-17)20(13-23)21(25)24-18(14-27-22(24)26)11-16-6-4-3-5-7-16/h2-8,10,15,18-20H,1,9,11-14H2/t18-,19-,20-/m0/s1
InChIKeyLKSVWNFGXRCOFL-UFYCRDLUSA-N
XLogP3.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 20694323
(4S)-4-benzyl-3-(4-cyclopropyl-1-prop-2-enylpyrrolidine-3-carbonyl)-1,3-oxazolidin-2-one
CID 70161692
4-benzyl-3-(4-cyclopropyl-1-prop-2-enylpyrrolidine-3-carbonyl)-1,3-oxazolidin-2-one
CID 22624466
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70203057
(4S)-4-benzyl-3-[(3R,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70273712
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 159175739
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 118160677
(4R)-4-benzyl-3-[(3R,4R)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871815
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 134583905
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-ethylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871826
(2S)-2-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]cyclopropyl]pent-4-enoate
CID 142892648
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (CID 70116801) is (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is C=CCN1C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H](c2ccsc2)C1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is LKSVWNFGXRCOFL-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-9-23-12-19(17-8-10-28-15-17)20(13-23)21(25)24-18(14-27-22(24)26)11-16-6-4-3-5-7-16/h2-8,10,15,18-20H,1,9,11-14H2/t18-,19-,20-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 396.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70116801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).