tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

C27H31ClN2O5 — CID 66845409

IUPACtert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O5/c1-27(2,3)35-25(32)29-15-7-10-22(29)23(19-11-13-20(28)14-12-19)24(31)30-21(17-34-26(30)33)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-23H,7,10,15-17H2,1-3H3/t21?,22?,23-/m0/s1
InChIKeyVDXBVWKWDPUTIX-VNXZQDSDSA-N
MW499.01 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 66845409) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID66845409
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Nametert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O5/c1-27(2,3)35-25(32)29-15-7-10-22(29)23(19-11-13-20(28)14-12-19)24(31)30-21(17-34-26(30)33)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-23H,7,10,15-17H2,1-3H3/t21?,22?,23-/m0/s1
InChIKeyVDXBVWKWDPUTIX-VNXZQDSDSA-N
XLogP5.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(4-chlorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 66845535
tert-butyl 2-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-methyl-3-oxopropyl]piperidine-1-carboxylate
CID 102582673
(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
CID 155077367
tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176826601
(4R)-4-benzyl-3-[(2R,3R)-3-[(2S)-1-tert-butylpyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 162516189
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
[(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
tert-butyl 2-[(1R,2R)-1-hydroxy-2-methyl-3-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propyl]pyrrolidine-1-carboxylate
CID 118193058
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
tert-butyl N-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(3-chlorophenyl)-3-oxopropyl]-N-methylcarbamate
CID 146446756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 66845409) is tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is VDXBVWKWDPUTIX-VNXZQDSDSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-27(2,3)35-25(32)29-15-7-10-22(29)23(19-11-13-20(28)14-12-19)24(31)30-21(17-34-26(30)33)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-23H,7,10,15-17H2,1-3H3/t21?,22?,23-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66845409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).