benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate

C27H32NO5P — CID 15855202

IUPACbenzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H32NO5P/c1-22(2)18-26(28-27(29)31-19-23-12-6-3-7-13-23)34(30,32-20-24-14-8-4-9-15-24)33-21-25-16-10-5-11-17-25/h3-17,22,26H,18-21H2,1-2H3,(H,28,29)
InChIKeySDUPZEXUAMVUAJ-UHFFFAOYSA-N
MW481.53 g/mol
LogP6.91
Rot. Bonds12

About benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate

benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate (PubChem CID 15855202) has the molecular formula C27H32NO5P and a molecular weight of 481.53 g/mol. Its IUPAC name is benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
PubChem CID15855202
Molecular FormulaC27H32NO5P
Molecular Weight481.53 g/mol
Exact Mass481.20
IUPAC Namebenzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H32NO5P/c1-22(2)18-26(28-27(29)31-19-23-12-6-3-7-13-23)34(30,32-20-24-14-8-4-9-15-24)33-21-25-16-10-5-11-17-25/h3-17,22,26H,18-21H2,1-2H3,(H,28,29)
InChIKeySDUPZEXUAMVUAJ-UHFFFAOYSA-N
XLogP6.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 56.91
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

benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate
CID 57404222
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[(2S)-1-[[(2S)-1-bis(phenylmethoxy)phosphoryl-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10842030
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid
CID 23506654

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate (CID 15855202) is benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate?
The InChIKey is SDUPZEXUAMVUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO5P/c1-22(2)18-26(28-27(29)31-19-23-12-6-3-7-13-23)34(30,32-20-24-14-8-4-9-15-24)33-21-25-16-10-5-11-17-25/h3-17,22,26H,18-21H2,1-2H3,(H,28,29).
What are the key properties of benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate?
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate has a molecular weight of 481.53 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate is sourced from PubChem (CID 15855202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).