[3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid

C20H28NO6P — CID 40561038

IUPAC[3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid
SMILESO=C(COc1cccc(P(=O)(O)O)c1)N(C[C@H]1CC=CCC1)C[C@@H]1CCCO1
InChIInChI=1S/C20H28NO6P/c22-20(15-27-17-8-4-10-19(12-17)28(23,24)25)21(14-18-9-5-11-26-18)13-16-6-2-1-3-7-16/h1-2,4,8,10,12,16,18H,3,5-7,9,11,13-15H2,(H2,23,24,25)/t16-,18-/m0/s1
InChIKeyKOGGZYIDYWJHOD-WMZOPIPTSA-N
MW409.42 g/mol
LogP2.23
Rot. Bonds8

About [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid

[3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid (PubChem CID 40561038) has the molecular formula C20H28NO6P and a molecular weight of 409.42 g/mol. Its IUPAC name is [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid
PubChem CID40561038
Molecular FormulaC20H28NO6P
Molecular Weight409.42 g/mol
Exact Mass409.17
IUPAC Name[3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid
SMILESO=C(COc1cccc(P(=O)(O)O)c1)N(C[C@H]1CC=CCC1)C[C@@H]1CCCO1
InChIInChI=1S/C20H28NO6P/c22-20(15-27-17-8-4-10-19(12-17)28(23,24)25)21(14-18-9-5-11-26-18)13-16-6-2-1-3-7-16/h1-2,4,8,10,12,16,18H,3,5-7,9,11,13-15H2,(H2,23,24,25)/t16-,18-/m0/s1
InChIKeyKOGGZYIDYWJHOD-WMZOPIPTSA-N
XLogP2.23
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-3-cyclohexyl-1-(oxolan-2-ylmethyl)urea
CID 5005496
2-(3-methylphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55438272
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005
N-(oxolan-2-ylmethyl)-2-(3-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 55900794
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 19120015
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40639553
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40784128
1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370487
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid?
The IUPAC name of [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid (CID 40561038) is [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid.
What is the SMILES notation for [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid?
The canonical SMILES for [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid is O=C(COc1cccc(P(=O)(O)O)c1)N(C[C@H]1CC=CCC1)C[C@@H]1CCCO1.
What is the InChIKey of [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid?
The InChIKey is KOGGZYIDYWJHOD-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28NO6P/c22-20(15-27-17-8-4-10-19(12-17)28(23,24)25)21(14-18-9-5-11-26-18)13-16-6-2-1-3-7-16/h1-2,4,8,10,12,16,18H,3,5-7,9,11,13-15H2,(H2,23,24,25)/t16-,18-/m0/s1.
What are the key properties of [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid?
[3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid has a molecular weight of 409.42 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid is sourced from PubChem (CID 40561038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).