methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate

C16H23O4P — CID 23414310

IUPACmethyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate
SMILESCOC(=O)C(C)OC(=O)P(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H23O4P/c1-12(14(17)19-5)20-15(18)21(16(2,3)4)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
InChIKeyFDRYZFJKPOEMBY-UHFFFAOYSA-N
MW310.33 g/mol
LogP4.17
Rot. Bonds5

About methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate

methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate (PubChem CID 23414310) has the molecular formula C16H23O4P and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate
PubChem CID23414310
Molecular FormulaC16H23O4P
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Namemethyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate
SMILESCOC(=O)C(C)OC(=O)P(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H23O4P/c1-12(14(17)19-5)20-15(18)21(16(2,3)4)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
InChIKeyFDRYZFJKPOEMBY-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
methyl 2-anilinooxycarbonyloxypropanoate
CID 134425332
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate?
The IUPAC name of methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate (CID 23414310) is methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate.
What is the SMILES notation for methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate?
The canonical SMILES for methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate is COC(=O)C(C)OC(=O)P(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate?
The InChIKey is FDRYZFJKPOEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O4P/c1-12(14(17)19-5)20-15(18)21(16(2,3)4)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3.
What are the key properties of methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate?
methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate has a molecular weight of 310.33 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(tert-butyl)phosphanyl]carbonyloxypropanoate is sourced from PubChem (CID 23414310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).