tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C19H23NO6 — CID 174380776

IUPACtert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccn1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C10H13NO2.C9H10O4/c1-10(2,3)13-9(12)8-6-4-5-7-11-8;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h4-7H,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyRSDGNFOLCAPLLJ-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174380776) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nametert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174380776
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nametert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccn1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C10H13NO2.C9H10O4/c1-10(2,3)13-9(12)8-6-4-5-7-11-8;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h4-7H,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyRSDGNFOLCAPLLJ-UHFFFAOYSA-N
XLogP3.09
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 162059899
tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174441761
2-(1H-imidazol-2-ylmethyl)pyridine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174562439
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid
CID 174883395
fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole
CID 162033838
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione
CID 174440117

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174380776) is tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)c1ccccn1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is RSDGNFOLCAPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C9H10O4/c1-10(2,3)13-9(12)8-6-4-5-7-11-8;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h4-7H,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174380776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).