benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate

C16H26NO4P — CID 10426575

IUPACbenzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
SMILESCCOP(C)(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H26NO4P/c1-5-21-22(4,19)15(11-13(2)3)17-16(18)20-12-14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3,(H,17,18)
InChIKeyNQMRTTYJEXJISJ-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.23
Rot. Bonds8

About benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate

benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate (PubChem CID 10426575) has the molecular formula C16H26NO4P and a molecular weight of 327.36 g/mol. Its IUPAC name is benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
PubChem CID10426575
Molecular FormulaC16H26NO4P
Molecular Weight327.36 g/mol
Exact Mass327.16
IUPAC Namebenzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
SMILESCCOP(C)(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H26NO4P/c1-5-21-22(4,19)15(11-13(2)3)17-16(18)20-12-14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3,(H,17,18)
InChIKeyNQMRTTYJEXJISJ-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 139806807
benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate
CID 57404222
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate (CID 10426575) is benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate is CCOP(C)(=O)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate?
The InChIKey is NQMRTTYJEXJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO4P/c1-5-21-22(4,19)15(11-13(2)3)17-16(18)20-12-14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3,(H,17,18).
What are the key properties of benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate?
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate has a molecular weight of 327.36 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate is sourced from PubChem (CID 10426575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).