(3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C26H29FN2O5 — CID 67233205

IUPAC(3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C26H29FN2O5/c1-26(2,3)22-21(20(14-28(22)24(31)32)17-9-11-18(27)12-10-17)23(30)29-19(15-34-25(29)33)13-16-7-5-4-6-8-16/h4-12,19-22H,13-15H2,1-3H3,(H,31,32)/t19-,20+,21+,22?/m1/s1
InChIKeyFJBDSBBFKZJOJA-ZPHWTRHBSA-N
MW468.53 g/mol
LogP4.52
Rot. Bonds4

About (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

(3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 67233205) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID67233205
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name(3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C26H29FN2O5/c1-26(2,3)22-21(20(14-28(22)24(31)32)17-9-11-18(27)12-10-17)23(30)29-19(15-34-25(29)33)13-16-7-5-4-6-8-16/h4-12,19-22H,13-15H2,1-3H3,(H,31,32)/t19-,20+,21+,22?/m1/s1
InChIKeyFJBDSBBFKZJOJA-ZPHWTRHBSA-N
XLogP4.52
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 134583905
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-methyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 160537927
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(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
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
4-benzyl-3-(3-hydroxy-3-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 118938439
(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride
CID 67231779
(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
CID 68726541

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 67233205) is (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](c2ccc(F)cc2)CN1C(=O)O.
What is the InChIKey of (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is FJBDSBBFKZJOJA-ZPHWTRHBSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-26(2,3)22-21(20(14-28(22)24(31)32)17-9-11-18(27)12-10-17)23(30)29-19(15-34-25(29)33)13-16-7-5-4-6-8-16/h4-12,19-22H,13-15H2,1-3H3,(H,31,32)/t19-,20+,21+,22?/m1/s1.
What are the key properties of (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 468.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67233205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).