[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid

C16H18NO5P — CID 102076625

IUPAC[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
SMILESCCOC(=O)NC(c1ccccc1)P(=O)(O)Oc1ccccc1
InChIInChI=1S/C16H18NO5P/c1-2-21-16(18)17-15(13-9-5-3-6-10-13)23(19,20)22-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyOAMAKBASEGTERZ-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.70
Rot. Bonds6

About [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid

[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid (PubChem CID 102076625) has the molecular formula C16H18NO5P and a molecular weight of 335.30 g/mol. Its IUPAC name is [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid.

Molecular Properties

Compound Name[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
PubChem CID102076625
Molecular FormulaC16H18NO5P
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
SMILESCCOC(=O)NC(c1ccccc1)P(=O)(O)Oc1ccccc1
InChIInChI=1S/C16H18NO5P/c1-2-21-16(18)17-15(13-9-5-3-6-10-13)23(19,20)22-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyOAMAKBASEGTERZ-UHFFFAOYSA-N
XLogP3.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
CID 102076632
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
CID 14959162
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
CID 134943975
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222

Frequently Asked Questions

What is the IUPAC name of [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid?
The IUPAC name of [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid (CID 102076625) is [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid.
What is the SMILES notation for [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid?
The canonical SMILES for [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid is CCOC(=O)NC(c1ccccc1)P(=O)(O)Oc1ccccc1.
What is the InChIKey of [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid?
The InChIKey is OAMAKBASEGTERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO5P/c1-2-21-16(18)17-15(13-9-5-3-6-10-13)23(19,20)22-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,17,18)(H,19,20).
What are the key properties of [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid?
[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid has a molecular weight of 335.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid is sourced from PubChem (CID 102076625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).