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

C27H31NO6 — CID 71734826

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H]1C
InChIInChI=1S/C27H31NO6/c1-17(2)21-16-33-26(31)28(21)24(29)22-18(3)27(25(30)32-4,15-19-11-7-5-8-12-19)34-23(22)20-13-9-6-10-14-20/h5-14,17-18,21-23H,15-16H2,1-4H3/t18-,21+,22-,23-,27-/m0/s1
InChIKeyIDLMYHZJKLWVSI-WJQZXCCOSA-N
MW465.55 g/mol
LogP4.17
Rot. Bonds6

About 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

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 (PubChem CID 71734826) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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 CID71734826
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H]1C
InChIInChI=1S/C27H31NO6/c1-17(2)21-16-33-26(31)28(21)24(29)22-18(3)27(25(30)32-4,15-19-11-7-5-8-12-19)34-23(22)20-13-9-6-10-14-20/h5-14,17-18,21-23H,15-16H2,1-4H3/t18-,21+,22-,23-,27-/m0/s1
InChIKeyIDLMYHZJKLWVSI-WJQZXCCOSA-N
XLogP4.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
2-Benzyl 1-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 15388781
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
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
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
(4S)-3-[(2R,3S,4R)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465061
(4S)-3-[(2R,3S,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465062
(4S)-3-[(2S,3R,4S)-4-tert-butyl-5-oxo-2-phenyloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465063
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is IDLMYHZJKLWVSI-WJQZXCCOSA-N. The full InChI is InChI=1S/C27H31NO6/c1-17(2)21-16-33-26(31)28(21)24(29)22-18(3)27(25(30)32-4,15-19-11-7-5-8-12-19)34-23(22)20-13-9-6-10-14-20/h5-14,17-18,21-23H,15-16H2,1-4H3/t18-,21+,22-,23-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71734826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).