tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate

C35H46N2O8 — CID 10841599

IUPACtert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate
SMILESCCCC(C)(C)C[C@H]1[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N2O8/c1-8-14-35(5,6)18-26-29(31(38)37-24(20-42-33(37)40)15-22-12-10-9-11-13-22)25(19-36(26)32(39)45-34(2,3)4)23-16-27(41-7)30-28(17-23)43-21-44-30/h9-13,16-17,24-26,29H,8,14-15,18-21H2,1-7H3/t24-,25+,26-,29+/m0/s1
InChIKeyXLHXHKZEFBHSJM-XWDJFTLGSA-N
MW622.76 g/mol
LogP6.55
Rot. Bonds9

About tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 10841599) has the molecular formula C35H46N2O8 and a molecular weight of 622.76 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate
PubChem CID10841599
Molecular FormulaC35H46N2O8
Molecular Weight622.76 g/mol
Exact Mass622.33
IUPAC Nametert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate
SMILESCCCC(C)(C)C[C@H]1[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H46N2O8/c1-8-14-35(5,6)18-26-29(31(38)37-24(20-42-33(37)40)15-22-12-10-9-11-13-22)25(19-36(26)32(39)45-34(2,3)4)23-16-27(41-7)30-28(17-23)43-21-44-30/h9-13,16-17,24-26,29H,8,14-15,18-21H2,1-7H3/t24-,25+,26-,29+/m0/s1
InChIKeyXLHXHKZEFBHSJM-XWDJFTLGSA-N
XLogP6.55
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate
CID 10769689
[3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 54493334
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58849193
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
(2S,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58848696
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58848980
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
ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 142645712
4-benzyl-3-[2-(4-methoxy-3-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69145722
(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
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 134583905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate (CID 10841599) is tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate is CCCC(C)(C)C[C@H]1[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is XLHXHKZEFBHSJM-XWDJFTLGSA-N. The full InChI is InChI=1S/C35H46N2O8/c1-8-14-35(5,6)18-26-29(31(38)37-24(20-42-33(37)40)15-22-12-10-9-11-13-22)25(19-36(26)32(39)45-34(2,3)4)23-16-27(41-7)30-28(17-23)43-21-44-30/h9-13,16-17,24-26,29H,8,14-15,18-21H2,1-7H3/t24-,25+,26-,29+/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 622.76 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).