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

C21H22Cl2N2O3 — CID 67231779

IUPAC(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3.ClH/c22-16-8-6-15(7-9-16)18-11-23-12-19(18)20(25)24-17(13-27-21(24)26)10-14-4-2-1-3-5-14;/h1-9,17-19,23H,10-13H2;1H/t17-,18+,19-;/m1./s1
InChIKeyQBZYMHWGLDFEPL-CVEUAIMDSA-N
MW421.32 g/mol
LogP3.65
Rot. Bonds4

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

(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 67231779) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride
PubChem CID67231779
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3.ClH/c22-16-8-6-15(7-9-16)18-11-23-12-19(18)20(25)24-17(13-27-21(24)26)10-14-4-2-1-3-5-14;/h1-9,17-19,23H,10-13H2;1H/t17-,18+,19-;/m1./s1
InChIKeyQBZYMHWGLDFEPL-CVEUAIMDSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.65
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-[(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
(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
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one
CID 72546733
(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46215955
(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 20694323
(4R)-4-benzyl-3-[(3R,4R)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871815

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride (CID 67231779) is (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride is Cl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is QBZYMHWGLDFEPL-CVEUAIMDSA-N. The full InChI is InChI=1S/C21H21ClN2O3.ClH/c22-16-8-6-15(7-9-16)18-11-23-12-19(18)20(25)24-17(13-27-21(24)26)10-14-4-2-1-3-5-14;/h1-9,17-19,23H,10-13H2;1H/t17-,18+,19-;/m1./s1.
What are the key properties of (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride?
(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 421.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 67231779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).