methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate

C16H21NO2S — CID 10968285

IUPACmethyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Sc1ccccn1
InChIInChI=1S/C16H21NO2S/c1-19-16(18)14(20-15-4-2-3-7-17-15)10-13-9-11-5-6-12(13)8-11/h2-4,7,11-14H,5-6,8-10H2,1H3/t11-,12+,13-,14?/m0/s1
InChIKeyIRHHDMYVQNLGOQ-WJLOJVBCSA-N
MW291.42 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate

methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate (PubChem CID 10968285) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate
PubChem CID10968285
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Namemethyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Sc1ccccn1
InChIInChI=1S/C16H21NO2S/c1-19-16(18)14(20-15-4-2-3-7-17-15)10-13-9-11-5-6-12(13)8-11/h2-4,7,11-14H,5-6,8-10H2,1H3/t11-,12+,13-,14?/m0/s1
InChIKeyIRHHDMYVQNLGOQ-WJLOJVBCSA-N
XLogP3.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate 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

methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
CID 15305076
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
methyl 2-cyclohexyl-2-pyridin-2-ylsulfanylacetate
CID 15933310
2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-pyridin-2-ylethanamine
CID 79558657
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-pyridin-2-ylethyl)acetamide
CID 42905846
2-pyridin-2-ylsulfanylbutanamide
CID 21127936
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-methyl-2-pyridinyl)acetamide
CID 18107024
2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine
CID 10998160
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
2-pyridin-2-ylsulfanylpentanamide;hydrochloride
CID 21127939
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 115799934

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate?
The IUPAC name of methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate (CID 10968285) is methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate is COC(=O)C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Sc1ccccn1.
What is the InChIKey of methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate?
The InChIKey is IRHHDMYVQNLGOQ-WJLOJVBCSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-16(18)14(20-15-4-2-3-7-17-15)10-13-9-11-5-6-12(13)8-11/h2-4,7,11-14H,5-6,8-10H2,1H3/t11-,12+,13-,14?/m0/s1.
What are the key properties of methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate?
methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate has a molecular weight of 291.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate is sourced from PubChem (CID 10968285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).