2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate

C16H24N2O4 — CID 126691747

IUPAC2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate
SMILESC=CC(COC(=O)n1ccnc1)[C@@H](OC)C1CCOC[C@@H]1C
InChIInChI=1S/C16H24N2O4/c1-4-13(10-22-16(19)18-7-6-17-11-18)15(20-3)14-5-8-21-9-12(14)2/h4,6-7,11-15H,1,5,8-10H2,2-3H3/t12-,13?,14?,15+/m0/s1
InChIKeyZXMFCSSDLCFZDE-VXGQWTEUSA-N
MW308.38 g/mol
LogP2.36
Rot. Bonds6

About 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate

2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate (PubChem CID 126691747) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate.

Molecular Properties

Compound Name2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate
PubChem CID126691747
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate
SMILESC=CC(COC(=O)n1ccnc1)[C@@H](OC)C1CCOC[C@@H]1C
InChIInChI=1S/C16H24N2O4/c1-4-13(10-22-16(19)18-7-6-17-11-18)15(20-3)14-5-8-21-9-12(14)2/h4,6-7,11-15H,1,5,8-10H2,2-3H3/t12-,13?,14?,15+/m0/s1
InChIKeyZXMFCSSDLCFZDE-VXGQWTEUSA-N
XLogP2.36
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate 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

[(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate
CID 118189820
(2-Pent-4-enylcyclopropyl) imidazole-1-carboxylate
CID 123926478
[(1S,4R)-4-methyl-4-propan-2-yl-3-propan-2-ylidenecyclohexyl] imidazole-1-carboxylate
CID 134552310
ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
CID 142605927
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate
CID 144745781
Cyclohex-3-en-1-ylmethyl imidazole-1-carboxylate
CID 144745783
(4,4-Dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane
CID 145057020
[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate
CID 146407851
Cyclohex-2-en-1-ylmethyl imidazole-1-carboxylate
CID 153930346
(4-Propan-2-ylcyclohexyl) imidazole-1-carboxylate
CID 156560455
(2-Propan-2-ylcyclobutyl) imidazole-1-carboxylate
CID 156560470
(4-Methoxy-2,4-dimethyloxan-3-yl) imidazole-1-carboxylate
CID 175785412

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate?
The IUPAC name of 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate (CID 126691747) is 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate.
What is the SMILES notation for 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate?
The canonical SMILES for 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate is C=CC(COC(=O)n1ccnc1)[C@@H](OC)C1CCOC[C@@H]1C.
What is the InChIKey of 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate?
The InChIKey is ZXMFCSSDLCFZDE-VXGQWTEUSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-13(10-22-16(19)18-7-6-17-11-18)15(20-3)14-5-8-21-9-12(14)2/h4,6-7,11-15H,1,5,8-10H2,2-3H3/t12-,13?,14?,15+/m0/s1.
What are the key properties of 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate?
2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-methoxy-[(3R)-3-methyloxan-4-yl]methyl]but-3-enyl imidazole-1-carboxylate is sourced from PubChem (CID 126691747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).