methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate

C16H22N2O4 — CID 170490901

IUPACmethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C=CCCNC(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-6-5-7-12-8-10-17-13(11-12)14(19)21-4/h5,7-8,10-11H,6,9H2,1-4H3,(H,18,20)
InChIKeyACTSAIOKTMELPY-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate

methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate (PubChem CID 170490901) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
PubChem CID170490901
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C=CCCNC(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-6-5-7-12-8-10-17-13(11-12)14(19)21-4/h5,7-8,10-11H,6,9H2,1-4H3,(H,18,20)
InChIKeyACTSAIOKTMELPY-UHFFFAOYSA-N
XLogP2.80
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-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

tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-4-carboxylate
CID 170490904
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate (CID 170490901) is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate is COC(=O)c1cc(C=CCCNC(=O)OC(C)(C)C)ccn1.
What is the InChIKey of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate?
The InChIKey is ACTSAIOKTMELPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-6-5-7-12-8-10-17-13(11-12)14(19)21-4/h5,7-8,10-11H,6,9H2,1-4H3,(H,18,20).
What are the key properties of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate?
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 170490901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).