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

C13H20NO5P — CID 101044856

IUPACbenzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
SMILESCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C13H20NO5P/c1-4-12(20(16,17-2)18-3)14-13(15)19-10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyBFMYEUPTTMCSOT-LBPRGKRZSA-N
MW301.28 g/mol
LogP3.13
Rot. Bonds7

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

benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate (PubChem CID 101044856) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
PubChem CID101044856
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Namebenzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
SMILESCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C13H20NO5P/c1-4-12(20(16,17-2)18-3)14-13(15)19-10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyBFMYEUPTTMCSOT-LBPRGKRZSA-N
XLogP3.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.13
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

methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
CID 59913356
benzyl N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 102190004
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate (CID 101044856) is benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate is CC[C@@H](NC(=O)OCc1ccccc1)P(=O)(OC)OC.
What is the InChIKey of benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate?
The InChIKey is BFMYEUPTTMCSOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-4-12(20(16,17-2)18-3)14-13(15)19-10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,14,15)/t12-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate?
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate has a molecular weight of 301.28 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate is sourced from PubChem (CID 101044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).