methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate

C14H19NO2 — CID 56930613

IUPACmethyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C14H19NO2/c1-9-4-6-11(14(16)17-3)8-13-12(9)7-5-10(2)15-13/h5,7,9,11H,4,6,8H2,1-3H3/t9-,11+/m1/s1
InChIKeyUCZKCDVFOFEBTO-KOLCDFICSA-N
MW233.31 g/mol
LogP2.62
Rot. Bonds1

About methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate

methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate (PubChem CID 56930613) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate
PubChem CID56930613
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C14H19NO2/c1-9-4-6-11(14(16)17-3)8-13-12(9)7-5-10(2)15-13/h5,7,9,11H,4,6,8H2,1-3H3/t9-,11+/m1/s1
InChIKeyUCZKCDVFOFEBTO-KOLCDFICSA-N
XLogP2.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate with MolForge

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Related Compounds

3-(3-Methylpyridin-2-yl)propanoic acid
CID 28924889
(3R,3aS,4S,4aS,9aR,E)-3-methyl-4-(2-(6-methylpyridin-2-yl)vinyl)-3,3a,4,4a,5,6,7,8-octahydronaphtho[2,3-c]furan-1(9aH)-one
CID 44432692
(3R,3aS,4S,4aS,9aR,E)-3-methyl-4-(2-(6-methyl-5-phenylpyridin-2-yl)vinyl)-3,3a,4,4a,5,6,7,8-octahydronaphtho[2,3-c]furan-1(9aH)-one
CID 44432704
(3R,3aS,4S,4aS,9aR,E)-4-(2-(6-ethyl-5-phenylpyridin-2-yl)vinyl)-3-methyl-3,3a,4,4a,5,6,7,8-octahydronaphtho[2,3-c]furan-1(9aH)-one
CID 44432705
Methyl 3-(6-methyl-2-pyridinyl)-2,2-diphenylpropanoate
CID 2818470
3-[(Z)-dec-1-enyl]-2-(3-methoxypropyl)-4,6-dimethylpyridine
CID 70694934
3-(5-Ethyl-2-pyridinyl)propanoic acid
CID 411803
Cananodine
CID 10059898
1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one
CID 102165787
3-[(E)-dec-1-enyl]-2-(3-methoxypropyl)-4,6-dimethylpyridine
CID 156011531
1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-3-hydroxypropan-1-one
CID 56930614
1-[(5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-3-hydroxypropan-1-one
CID 56930753

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate?
The IUPAC name of methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate (CID 56930613) is methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate.
What is the SMILES notation for methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate?
The canonical SMILES for methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate is COC(=O)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1.
What is the InChIKey of methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate?
The InChIKey is UCZKCDVFOFEBTO-KOLCDFICSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-4-6-11(14(16)17-3)8-13-12(9)7-5-10(2)15-13/h5,7,9,11H,4,6,8H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate?
methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8-carboxylate is sourced from PubChem (CID 56930613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).