[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate

C20H31NO2 — CID 11894409

IUPAC[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
SMILESCCC(=O)O[C@]1(c2ccccc2)C[C@H](C(C)(C)C)CN(C)[C@@H]1C
InChIInChI=1S/C20H31NO2/c1-7-18(22)23-20(16-11-9-8-10-12-16)13-17(19(3,4)5)14-21(6)15(20)2/h8-12,15,17H,7,13-14H2,1-6H3/t15-,17+,20-/m1/s1
InChIKeyHXMYADUYVHAIOZ-OXFYSEKESA-N
MW317.47 g/mol
LogP4.22
Rot. Bonds3

About [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate

[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate (PubChem CID 11894409) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
PubChem CID11894409
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
SMILESCCC(=O)O[C@]1(c2ccccc2)C[C@H](C(C)(C)C)CN(C)[C@@H]1C
InChIInChI=1S/C20H31NO2/c1-7-18(22)23-20(16-11-9-8-10-12-16)13-17(19(3,4)5)14-21(6)15(20)2/h8-12,15,17H,7,13-14H2,1-6H3/t15-,17+,20-/m1/s1
InChIKeyHXMYADUYVHAIOZ-OXFYSEKESA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 97299990
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
CID 24845621
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 40529228
[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
CID 3049044
[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate
CID 3053117

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate?
The IUPAC name of [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate (CID 11894409) is [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate.
What is the SMILES notation for [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate?
The canonical SMILES for [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate is CCC(=O)O[C@]1(c2ccccc2)C[C@H](C(C)(C)C)CN(C)[C@@H]1C.
What is the InChIKey of [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate?
The InChIKey is HXMYADUYVHAIOZ-OXFYSEKESA-N. The full InChI is InChI=1S/C20H31NO2/c1-7-18(22)23-20(16-11-9-8-10-12-16)13-17(19(3,4)5)14-21(6)15(20)2/h8-12,15,17H,7,13-14H2,1-6H3/t15-,17+,20-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate?
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate has a molecular weight of 317.47 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate is sourced from PubChem (CID 11894409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).