(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one

C22H25ClN2O3 — CID 155077367

IUPAC(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)NC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3/c1-15(2)24-13-20(17-8-10-18(23)11-9-17)21(26)25-19(14-28-22(25)27)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyCBCBCOLFEIGETN-WOJBJXKFSA-N
MW400.91 g/mol
LogP4.01
Rot. Bonds7

About (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 155077367) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
PubChem CID155077367
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)NC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3/c1-15(2)24-13-20(17-8-10-18(23)11-9-17)21(26)25-19(14-28-22(25)27)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyCBCBCOLFEIGETN-WOJBJXKFSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid
CID 66618177
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 66845409
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one (CID 155077367) is (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one is CC(C)NC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is CBCBCOLFEIGETN-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15(2)24-13-20(17-8-10-18(23)11-9-17)21(26)25-19(14-28-22(25)27)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 400.91 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 155077367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).