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

C22H30N2O5 — CID 176826601

IUPACtert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H30N2O5/c1-15(17-10-11-23(13-17)20(26)29-22(2,3)4)19(25)24-18(14-28-21(24)27)12-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15-,17-,18?/m1/s1
InChIKeyWRGZQRLPWHGFJI-KOFGWKMWSA-N
MW402.49 g/mol
LogP3.47
Rot. Bonds4

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

tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 176826601) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
PubChem CID176826601
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nametert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H30N2O5/c1-15(17-10-11-23(13-17)20(26)29-22(2,3)4)19(25)24-18(14-28-21(24)27)12-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15-,17-,18?/m1/s1
InChIKeyWRGZQRLPWHGFJI-KOFGWKMWSA-N
XLogP3.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180648
tert-butyl (3R)-3-[(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(2-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180647
4-benzyl-3-[(2R)-2-(4-phenylcyclohexyl)propanoyl]-1,3-oxazolidin-2-one
CID 71156180
tert-butyl 2-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-methyl-3-oxopropyl]piperidine-1-carboxylate
CID 102582673
tert-butyl N-[(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutyl]carbamate
CID 15675051
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-1,3-dicarboxylate
CID 90130610
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
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 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
tert-butyl 3-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-methyl-N-[5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)pentyl]carbamate;toluene
CID 176684765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 176826601) is tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is C[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WRGZQRLPWHGFJI-KOFGWKMWSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(17-10-11-23(13-17)20(26)29-22(2,3)4)19(25)24-18(14-28-21(24)27)12-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15-,17-,18?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176826601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).