methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate

C15H24NO7P — CID 123720732

IUPACmethyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(NC(=O)OCC1=CCCC=C1)C(=O)OC
InChIInChI=1S/C15H24NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,16,18)
InChIKeyFOXWVGYKCWDUAM-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.75
Rot. Bonds9

About methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate

methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate (PubChem CID 123720732) has the molecular formula C15H24NO7P and a molecular weight of 361.33 g/mol. Its IUPAC name is methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate
PubChem CID123720732
Molecular FormulaC15H24NO7P
Molecular Weight361.33 g/mol
Exact Mass361.13
IUPAC Namemethyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(NC(=O)OCC1=CCCC=C1)C(=O)OC
InChIInChI=1S/C15H24NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,16,18)
InChIKeyFOXWVGYKCWDUAM-UHFFFAOYSA-N
XLogP2.75
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
CID 144572286
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
CID 88836644
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen
CID 144998805
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438
benzyl N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]carbamate
CID 23420220

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate?
The IUPAC name of methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate (CID 123720732) is methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate?
The canonical SMILES for methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate is CCOP(=O)(OCC)C(NC(=O)OCC1=CCCC=C1)C(=O)OC.
What is the InChIKey of methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate?
The InChIKey is FOXWVGYKCWDUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate?
methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate has a molecular weight of 361.33 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate is sourced from PubChem (CID 123720732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).