cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid

C15H23NO6 — CID 143874753

IUPACcyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)O)C(=O)OC.O=COCC1=CCCC=C1
InChIInChI=1S/C8H10O2.C7H13NO4/c9-7-10-6-8-4-2-1-3-5-8;1-8-5(7(11)12-2)3-4-6(9)10/h2,4-5,7H,1,3,6H2;5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyXFZYJLYBSOCEDH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.05
Rot. Bonds8

About cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid

cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid (PubChem CID 143874753) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid
PubChem CID143874753
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)O)C(=O)OC.O=COCC1=CCCC=C1
InChIInChI=1S/C8H10O2.C7H13NO4/c9-7-10-6-8-4-2-1-3-5-8;1-8-5(7(11)12-2)3-4-6(9)10/h2,4-5,7H,1,3,6H2;5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyXFZYJLYBSOCEDH-UHFFFAOYSA-N
XLogP1.05
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic 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

5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen
CID 144998805
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438
cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen
CID 144576425
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate
CID 126571640
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
2-hydroxyacetaldehyde;2-(methylamino)pentanedioic acid
CID 143106959
cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate
CID 142850854

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid (CID 143874753) is cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid is CNC(CCC(=O)O)C(=O)OC.O=COCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid?
The InChIKey is XFZYJLYBSOCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H13NO4/c9-7-10-6-8-4-2-1-3-5-8;1-8-5(7(11)12-2)3-4-6(9)10/h2,4-5,7H,1,3,6H2;5,8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid?
cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 143874753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).