pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate

C20H31NO3 — CID 101363315

IUPACpyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)CCCC(=O)OCc1ccccn1
InChIInChI=1S/C20H31NO3/c1-15(2)18-10-9-16(3)13-20(18,23)11-6-8-19(22)24-14-17-7-4-5-12-21-17/h4-5,7,12,15-16,18,23H,6,8-11,13-14H2,1-3H3/t16-,18+,20+/m1/s1
InChIKeyACOZGWDNKOGOFD-KPFFTGBYSA-N
MW333.47 g/mol
LogP4.12
Rot. Bonds7

About pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate

pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate (PubChem CID 101363315) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate
PubChem CID101363315
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namepyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)CCCC(=O)OCc1ccccn1
InChIInChI=1S/C20H31NO3/c1-15(2)18-10-9-16(3)13-20(18,23)11-6-8-19(22)24-14-17-7-4-5-12-21-17/h4-5,7,12,15-16,18,23H,6,8-11,13-14H2,1-3H3/t16-,18+,20+/m1/s1
InChIKeyACOZGWDNKOGOFD-KPFFTGBYSA-N
XLogP4.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate with MolForge

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Related Compounds

pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
pyridin-2-ylmethyl 3-trimethylsilylpropanoate
CID 11962004
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-pyridin-2-ylbutan-1-one
CID 67188253
1-[(2-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 54919417
5-methyl-2-propan-2-yl-1-(2-thiophen-3-ylethyl)cyclohexan-1-ol
CID 65142694
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
1-(4-methylcyclohexyl)-1-[2-(pyridin-2-ylmethoxy)ethyl]urea
CID 67490540
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate?
The IUPAC name of pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate (CID 101363315) is pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate.
What is the SMILES notation for pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate?
The canonical SMILES for pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)CCCC(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate?
The InChIKey is ACOZGWDNKOGOFD-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15(2)18-10-9-16(3)13-20(18,23)11-6-8-19(22)24-14-17-7-4-5-12-21-17/h4-5,7,12,15-16,18,23H,6,8-11,13-14H2,1-3H3/t16-,18+,20+/m1/s1.
What are the key properties of pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate?
pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate has a molecular weight of 333.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 4-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]butanoate is sourced from PubChem (CID 101363315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).