benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium

C21H27NO5P+ — CID 173327424

IUPACbenzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium
SMILESCCOC(=O)C(C)(CCc1ccccc1)[PH+]=O.NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17O3P.C8H9NO2/c1-3-16-12(14)13(2,17-15)10-9-11-7-5-4-6-8-11;9-8(10)11-6-7-4-2-1-3-5-7/h4-8H,3,9-10H2,1-2H3;1-5H,6H2,(H2,9,10)/p+1
InChIKeyRPZYFFKNXHHBFO-UHFFFAOYSA-O
MW404.42 g/mol
LogP4.25
Rot. Bonds8

About benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium

benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium (PubChem CID 173327424) has the molecular formula C21H27NO5P+ and a molecular weight of 404.42 g/mol. Its IUPAC name is benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium.

Molecular Properties

Compound Namebenzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium
PubChem CID173327424
Molecular FormulaC21H27NO5P+
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Namebenzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium
SMILESCCOC(=O)C(C)(CCc1ccccc1)[PH+]=O.NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17O3P.C8H9NO2/c1-3-16-12(14)13(2,17-15)10-9-11-7-5-4-6-8-11;9-8(10)11-6-7-4-2-1-3-5-7/h4-8H,3,9-10H2,1-2H3;1-5H,6H2,(H2,9,10)/p+1
InChIKeyRPZYFFKNXHHBFO-UHFFFAOYSA-O
XLogP4.25
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
benzyl carbamate;heptahydrochloride
CID 141351835
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
butylbenzene;ethyl carbamate
CID 175305774
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174

Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium?
The IUPAC name of benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium (CID 173327424) is benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium.
What is the SMILES notation for benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium?
The canonical SMILES for benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium is CCOC(=O)C(C)(CCc1ccccc1)[PH+]=O.NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium?
The InChIKey is RPZYFFKNXHHBFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17O3P.C8H9NO2/c1-3-16-12(14)13(2,17-15)10-9-11-7-5-4-6-8-11;9-8(10)11-6-7-4-2-1-3-5-7/h4-8H,3,9-10H2,1-2H3;1-5H,6H2,(H2,9,10)/p+1.
What are the key properties of benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium?
benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium has a molecular weight of 404.42 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium is sourced from PubChem (CID 173327424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).