(1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate

C13H19NO3 — CID 142355311

IUPAC(1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CN)COC1=CCCC=C1
InChIInChI=1S/C13H19NO3/c1-10(2)13(15)17-12(8-14)9-16-11-6-4-3-5-7-11/h4,6-7,12H,1,3,5,8-9,14H2,2H3
InChIKeyGJUBPPYTMFEFOQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.68
Rot. Bonds6

About (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate

(1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate (PubChem CID 142355311) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate
PubChem CID142355311
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CN)COC1=CCCC=C1
InChIInChI=1S/C13H19NO3/c1-10(2)13(15)17-12(8-14)9-16-11-6-4-3-5-7-11/h4,6-7,12H,1,3,5,8-9,14H2,2H3
InChIKeyGJUBPPYTMFEFOQ-UHFFFAOYSA-N
XLogP1.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate 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-cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322416
1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322515
2-(2-ethylhexoxy)cyclohexa-1,3-diene
CID 19850583
[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate
CID 155071152
3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid
CID 123359792
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
[1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate
CID 89268647
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate (CID 142355311) is (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CN)COC1=CCCC=C1.
What is the InChIKey of (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate?
The InChIKey is GJUBPPYTMFEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)13(15)17-12(8-14)9-16-11-6-4-3-5-7-11/h4,6-7,12H,1,3,5,8-9,14H2,2H3.
What are the key properties of (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate?
(1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 142355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).