(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

C26H28F2N2O4 — CID 171770616

IUPAC(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C26H28F2N2O4/c27-18-6-7-21(24(28)13-18)22-14-29(19-8-10-33-11-9-19)15-23(22)25(31)30-20(16-34-26(30)32)12-17-4-2-1-3-5-17/h1-7,13,19-20,22-23H,8-12,14-16H2/t20-,22-,23+/m0/s1
InChIKeyMVAUFSMTWGPUHF-ACIOBRDBSA-N
MW470.52 g/mol
LogP3.75
Rot. Bonds5

About (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 171770616) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID171770616
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Name(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C26H28F2N2O4/c27-18-6-7-21(24(28)13-18)22-14-29(19-8-10-33-11-9-19)15-23(22)25(31)30-20(16-34-26(30)32)12-17-4-2-1-3-5-17/h1-7,13,19-20,22-23H,8-12,14-16H2/t20-,22-,23+/m0/s1
InChIKeyMVAUFSMTWGPUHF-ACIOBRDBSA-N
XLogP3.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-benzyl-3-[(3S,4R)-3-methyloxane-4-carbonyl]-1,3-oxazolidin-2-one
CID 68847598
[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 145242825
3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770699
(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
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
CID 171770705
(4S)-4-benzyl-3-[(3R,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70273712
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70203057
3-[(3R,4S)-4-(2,4-difluorophenyl)-1-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770700
(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine
CID 70966130
(4S)-4-benzyl-3-[(3S)-1-benzylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 142014992
2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
CID 145242951

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (CID 171770616) is (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is MVAUFSMTWGPUHF-ACIOBRDBSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c27-18-6-7-21(24(28)13-18)22-14-29(19-8-10-33-11-9-19)15-23(22)25(31)30-20(16-34-26(30)32)12-17-4-2-1-3-5-17/h1-7,13,19-20,22-23H,8-12,14-16H2/t20-,22-,23+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 470.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171770616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).