[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate

C16H23NO3 — CID 7065948

IUPAC[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H]1C[C@@H](C)N(C)C[C@H]1C
InChIInChI=1S/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-7-5-6-8-14(13)19-4/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyKTZCSPSWFXRDPE-LALPHHSUSA-N
MW277.36 g/mol
LogP2.58
Rot. Bonds3

About [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate

[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate (PubChem CID 7065948) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate
PubChem CID7065948
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H]1C[C@@H](C)N(C)C[C@H]1C
InChIInChI=1S/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-7-5-6-8-14(13)19-4/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyKTZCSPSWFXRDPE-LALPHHSUSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate
CID 7065938
[(2R,4S,5R)-1,2,5-trimethylpiperidin-4-yl] 2-chlorobenzoate
CID 7065936
[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate
CID 6545649
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
(2-methoxyphenyl)-(2-methylcyclobutyl)methanone
CID 71020472
[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate
CID 174182076
(2-methylcyclohexyl) 2-methoxybenzenecarboperoxoate
CID 173266386
ethyl N-(2-methoxyphenyl)-N-(1,2,5-trimethylpiperidin-4-yl)carbamate
CID 15061950
ethane;methyl 2-methoxybenzoate
CID 178037044
(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate
CID 57133413
N-[1-(2-methoxyphenyl)ethyl]-1,2,5-trimethylpiperidin-4-amine
CID 43665452
(2-methoxyphenyl)-(3-methyl-4-phenylpyrrolidin-1-yl)methanone
CID 110868744

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate?
The IUPAC name of [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate (CID 7065948) is [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate.
What is the SMILES notation for [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate?
The canonical SMILES for [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate is COc1ccccc1C(=O)O[C@@H]1C[C@@H](C)N(C)C[C@H]1C.
What is the InChIKey of [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate?
The InChIKey is KTZCSPSWFXRDPE-LALPHHSUSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-7-5-6-8-14(13)19-4/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12-,15-/m1/s1.
What are the key properties of [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate?
[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate has a molecular weight of 277.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate is sourced from PubChem (CID 7065948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).