benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate

C17H26NO4P — CID 10020078

IUPACbenzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
SMILESC=CCOP(C)(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H26NO4P/c1-5-11-22-23(4,20)16(12-14(2)3)18-17(19)21-13-15-9-7-6-8-10-15/h5-10,14,16H,1,11-13H2,2-4H3,(H,18,19)
InChIKeyLDIHSHCDZAQQSV-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.40
Rot. Bonds9

About benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate

benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate (PubChem CID 10020078) has the molecular formula C17H26NO4P and a molecular weight of 339.37 g/mol. Its IUPAC name is benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
PubChem CID10020078
Molecular FormulaC17H26NO4P
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Namebenzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
SMILESC=CCOP(C)(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H26NO4P/c1-5-11-22-23(4,20)16(12-14(2)3)18-17(19)21-13-15-9-7-6-8-10-15/h5-10,14,16H,1,11-13H2,2-4H3,(H,18,19)
InChIKeyLDIHSHCDZAQQSV-UHFFFAOYSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[1-[methoxy(phenylcarbamoyl)phosphoryl]-3-methylbutyl]carbamate
CID 57404222
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
(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
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate?
The IUPAC name of benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate (CID 10020078) is benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate.
What is the SMILES notation for benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate?
The canonical SMILES for benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate is C=CCOP(C)(=O)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate?
The InChIKey is LDIHSHCDZAQQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO4P/c1-5-11-22-23(4,20)16(12-14(2)3)18-17(19)21-13-15-9-7-6-8-10-15/h5-10,14,16H,1,11-13H2,2-4H3,(H,18,19).
What are the key properties of benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate?
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate has a molecular weight of 339.37 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate is sourced from PubChem (CID 10020078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).