[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate

C29H37NO7 — CID 134841601

IUPAC[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
SMILESCCC(CC)O[C@H](COC(=O)OC(C)(C)C)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1C=O
InChIInChI=1S/C29H37NO7/c1-6-22(7-2)35-24(19-34-28(33)37-29(3,4)5)26-23(18-31)30(27(32)36-26)25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,22-26H,6-7,19H2,1-5H3/t23-,24+,26-/m0/s1
InChIKeyAXFHZZHFAUHQCA-GSLIJJQTSA-N
MW511.62 g/mol
LogP5.69
Rot. Bonds11

About [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate

[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate (PubChem CID 134841601) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate.

Molecular Properties

Compound Name[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
PubChem CID134841601
Molecular FormulaC29H37NO7
Molecular Weight511.62 g/mol
Exact Mass511.26
IUPAC Name[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
SMILESCCC(CC)O[C@H](COC(=O)OC(C)(C)C)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1C=O
InChIInChI=1S/C29H37NO7/c1-6-22(7-2)35-24(19-34-28(33)37-29(3,4)5)26-23(18-31)30(27(32)36-26)25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,22-26H,6-7,19H2,1-5H3/t23-,24+,26-/m0/s1
InChIKeyAXFHZZHFAUHQCA-GSLIJJQTSA-N
XLogP5.69
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dibenzylamino)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10503210
(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde
CID 122218331
[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
CID 134841600
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10670058
methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10717273
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10760218
methyl (4R,5R)-5-[benzyl-[(2R)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11792069
methyl (4S,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11796633
Methyl 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 12010018
Methyl 3-benzhydryl-2-oxo-5-tridecyl-1,3-oxazolidine-4-carboxylate
CID 12010020
Methyl 2-oxo-3-(1-phenylethyl)-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 12010028
Methyl 3-benzhydryl-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 18474879

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
The IUPAC name of [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate (CID 134841601) is [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate.
What is the SMILES notation for [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
The canonical SMILES for [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate is CCC(CC)O[C@H](COC(=O)OC(C)(C)C)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1C=O.
What is the InChIKey of [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
The InChIKey is AXFHZZHFAUHQCA-GSLIJJQTSA-N. The full InChI is InChI=1S/C29H37NO7/c1-6-22(7-2)35-24(19-34-28(33)37-29(3,4)5)26-23(18-31)30(27(32)36-26)25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,22-26H,6-7,19H2,1-5H3/t23-,24+,26-/m0/s1.
What are the key properties of [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate has a molecular weight of 511.62 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate is sourced from PubChem (CID 134841601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).