methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid

C17H21N2O5P — CID 59585236

IUPACmethyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid
SMILESC[C@H](OC(=O)NCc1cccc(OCP(C)(=O)O)c1)c1cccnc1
InChIInChI=1S/C17H21N2O5P/c1-13(15-6-4-8-18-11-15)24-17(20)19-10-14-5-3-7-16(9-14)23-12-25(2,21)22/h3-9,11,13H,10,12H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyAQSWRLDYQHUPSL-ZDUSSCGKSA-N
MW364.34 g/mol
LogP3.31
Rot. Bonds7

About methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid

methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid (PubChem CID 59585236) has the molecular formula C17H21N2O5P and a molecular weight of 364.34 g/mol. Its IUPAC name is methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid.

Molecular Properties

Compound Namemethyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid
PubChem CID59585236
Molecular FormulaC17H21N2O5P
Molecular Weight364.34 g/mol
Exact Mass364.12
IUPAC Namemethyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid
SMILESC[C@H](OC(=O)NCc1cccc(OCP(C)(=O)O)c1)c1cccnc1
InChIInChI=1S/C17H21N2O5P/c1-13(15-6-4-8-18-11-15)24-17(20)19-10-14-5-3-7-16(9-14)23-12-25(2,21)22/h3-9,11,13H,10,12H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyAQSWRLDYQHUPSL-ZDUSSCGKSA-N
XLogP3.31
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
CID 113354942
[(1R)-1-pyridin-3-ylethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 95626109
[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate
CID 59585193
[3-(1-pyridin-3-ylethoxy)phenyl]methanamine
CID 82037282
N-methyl-3-[[(2-pyridin-3-yloxyacetyl)amino]methyl]benzamide
CID 91828637
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
N-[(3-ethoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 51606702
N-[(3-methoxyphenyl)methyl]-2-[4-(pyridin-3-ylmethoxy)phenoxy]acetamide
CID 60525181
(2R)-2-(3-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 31882488
N-[(3-ethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 30384331
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681

Frequently Asked Questions

What is the IUPAC name of methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid?
The IUPAC name of methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid (CID 59585236) is methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid.
What is the SMILES notation for methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid?
The canonical SMILES for methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid is C[C@H](OC(=O)NCc1cccc(OCP(C)(=O)O)c1)c1cccnc1.
What is the InChIKey of methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid?
The InChIKey is AQSWRLDYQHUPSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N2O5P/c1-13(15-6-4-8-18-11-15)24-17(20)19-10-14-5-3-7-16(9-14)23-12-25(2,21)22/h3-9,11,13H,10,12H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid?
methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid has a molecular weight of 364.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid is sourced from PubChem (CID 59585236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).