benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate

C24H26NO5P — CID 26477193

IUPACbenzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
SMILESCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H26NO5P/c1-2-12-23(25-24(26)28-19-20-13-6-3-7-14-20)31(27,29-21-15-8-4-9-16-21)30-22-17-10-5-11-18-22/h3-11,13-18,23H,2,12,19H2,1H3,(H,25,26)/t23-/m0/s1
InChIKeyUNYYGSNDHISNBR-QHCPKHFHSA-N
MW439.45 g/mol
LogP6.39
Rot. Bonds10

About benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate

benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate (PubChem CID 26477193) has the molecular formula C24H26NO5P and a molecular weight of 439.45 g/mol. Its IUPAC name is benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
PubChem CID26477193
Molecular FormulaC24H26NO5P
Molecular Weight439.45 g/mol
Exact Mass439.15
IUPAC Namebenzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
SMILESCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H26NO5P/c1-2-12-23(25-24(26)28-19-20-13-6-3-7-14-20)31(27,29-21-15-8-4-9-16-21)30-22-17-10-5-11-18-22/h3-11,13-18,23H,2,12,19H2,1H3,(H,25,26)/t23-/m0/s1
InChIKeyUNYYGSNDHISNBR-QHCPKHFHSA-N
XLogP6.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 56.39
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-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide
CID 10993761
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid
CID 88828280
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate (CID 26477193) is benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate is CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate?
The InChIKey is UNYYGSNDHISNBR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26NO5P/c1-2-12-23(25-24(26)28-19-20-13-6-3-7-14-20)31(27,29-21-15-8-4-9-16-21)30-22-17-10-5-11-18-22/h3-11,13-18,23H,2,12,19H2,1H3,(H,25,26)/t23-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate?
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate has a molecular weight of 439.45 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate is sourced from PubChem (CID 26477193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).