[(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate

C18H27NO2 — CID 98100006

IUPAC[(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate
SMILESCCCN1CCCC[C@@H]1C[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-12-19-13-8-7-11-17(19)14-15(2)21-18(20)16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyDNUAARDGDRSHGP-DOTOQJQBSA-N
MW289.42 g/mol
LogP3.89
Rot. Bonds6

About [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate

[(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate (PubChem CID 98100006) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate
PubChem CID98100006
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate
SMILESCCCN1CCCC[C@@H]1C[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-12-19-13-8-7-11-17(19)14-15(2)21-18(20)16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyDNUAARDGDRSHGP-DOTOQJQBSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-propylpiperidin-2-yl)ethyl benzoate
CID 3060654
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750
(2S)-2-benzyl-1-propylpiperidine
CID 97355928
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
4-(2-butylpiperidin-1-yl)-1-phenylbutan-1-one
CID 54171344
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154
[(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate
CID 163359738
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride
CID 138401152
1-(1-heptylazepan-2-yl)propan-2-ol
CID 114338882

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate?
The IUPAC name of [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate (CID 98100006) is [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate is CCCN1CCCC[C@@H]1C[C@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate?
The InChIKey is DNUAARDGDRSHGP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-12-19-13-8-7-11-17(19)14-15(2)21-18(20)16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate?
[(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate has a molecular weight of 289.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate is sourced from PubChem (CID 98100006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).