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

C21H20F2N2O3 — CID 171770699

IUPAC3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2O3/c22-15-6-7-16(19(23)10-15)17-12-24(11-14-4-2-1-3-5-14)13-18(17)20(26)25-8-9-28-21(25)27/h1-7,10,17-18H,8-9,11-13H2/t17-,18+/m1/s1
InChIKeyNAKHJJZCMGMHIL-MSOLQXFVSA-N
MW386.40 g/mol
LogP3.16
Rot. Bonds4

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

3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 171770699) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID171770699
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2O3/c22-15-6-7-16(19(23)10-15)17-12-24(11-14-4-2-1-3-5-14)13-18(17)20(26)25-8-9-28-21(25)27/h1-7,10,17-18H,8-9,11-13H2/t17-,18+/m1/s1
InChIKeyNAKHJJZCMGMHIL-MSOLQXFVSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (CID 171770699) is 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is O=C1OCCN1C(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is NAKHJJZCMGMHIL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c22-15-6-7-16(19(23)10-15)17-12-24(11-14-4-2-1-3-5-14)13-18(17)20(26)25-8-9-28-21(25)27/h1-7,10,17-18H,8-9,11-13H2/t17-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 386.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171770699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).