tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate

C30H37NO6 — CID 71733319

IUPACtert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@H](c2ccccc2)O[C@](Cc2ccccc2)(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C30H37NO6/c1-19(2)23-18-35-28(34)31(23)26(32)24-20(3)30(27(33)37-29(4,5)6,17-21-13-9-7-10-14-21)36-25(24)22-15-11-8-12-16-22/h7-16,19-20,23-25H,17-18H2,1-6H3/t20-,23+,24-,25-,30-/m0/s1
InChIKeyLKMQVERKNBKYPC-KMALNWAKSA-N
MW507.63 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate

tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate (PubChem CID 71733319) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
PubChem CID71733319
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Nametert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@H](c2ccccc2)O[C@](Cc2ccccc2)(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C30H37NO6/c1-19(2)23-18-35-28(34)31(23)26(32)24-20(3)30(27(33)37-29(4,5)6,17-21-13-9-7-10-14-21)36-25(24)22-15-11-8-12-16-22/h7-16,19-20,23-25H,17-18H2,1-6H3/t20-,23+,24-,25-,30-/m0/s1
InChIKeyLKMQVERKNBKYPC-KMALNWAKSA-N
XLogP5.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate with MolForge

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Related Compounds

(4S)-3-[(2R,3R,4S)-6-oxo-2-phenyl-4-(trifluoromethyl)oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102172049
dimethyl 5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 3647164
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442
(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14704818
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734648
ethyl (2S,3S,4S,5R)-2-ethyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734738
methyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734826
(4S)-3-[(2S,3R,4S)-5-oxo-2-phenyl-4-propan-2-yloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465073
tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833628
benzyl (2S,5S)-4,5-diacetyloxy-2-[(R)-acetyloxy-[(2S,5R)-4-acetyloxy-2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
CID 134969987
tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate
CID 134997423
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate (CID 71733319) is tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@H](c2ccccc2)O[C@](Cc2ccccc2)(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
The InChIKey is LKMQVERKNBKYPC-KMALNWAKSA-N. The full InChI is InChI=1S/C30H37NO6/c1-19(2)23-18-35-28(34)31(23)26(32)24-20(3)30(27(33)37-29(4,5)6,17-21-13-9-7-10-14-21)36-25(24)22-15-11-8-12-16-22/h7-16,19-20,23-25H,17-18H2,1-6H3/t20-,23+,24-,25-,30-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate is sourced from PubChem (CID 71733319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).