[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate

C19H29NO2 — CID 70348607

IUPAC[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCCN1CCC[C@@H](c2cccc(OC(=O)C(C)(C)C)c2)C1
InChIInChI=1S/C19H29NO2/c1-5-11-20-12-7-9-16(14-20)15-8-6-10-17(13-15)22-18(21)19(2,3)4/h6,8,10,13,16H,5,7,9,11-12,14H2,1-4H3/t16-/m1/s1
InChIKeyPYUADUBOQPIBNE-MRXNPFEDSA-N
MW303.45 g/mol
LogP4.23
Rot. Bonds4

About [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate

[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 70348607) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID70348607
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCCN1CCC[C@@H](c2cccc(OC(=O)C(C)(C)C)c2)C1
InChIInChI=1S/C19H29NO2/c1-5-11-20-12-7-9-16(14-20)15-8-6-10-17(13-15)22-18(21)19(2,3)4/h6,8,10,13,16H,5,7,9,11-12,14H2,1-4H3/t16-/m1/s1
InChIKeyPYUADUBOQPIBNE-MRXNPFEDSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(1-propylpiperidin-3-yl)phenyl] 2,2-dimethylpropanoate
CID 23045628
1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
CID 3053803
3-phenyl-1-propylpiperidine
CID 12937946
3-(3-methylsulfonylphenyl)-1-propylpiperidine
CID 22283003
(3S)-1-ethyl-3-(3-methoxyphenyl)piperidine
CID 22856997
4-[3-(3-decan-2-yloxyphenyl)piperidin-1-yl]butanoic acid
CID 123657572
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
4-(3-propan-2-yloxyphenyl)-1-propylpiperidine
CID 71653291
3-[(3S)-1-butylpiperidin-3-yl]phenol
CID 12937975
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032
2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 168867859

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate (CID 70348607) is [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate is CCCN1CCC[C@@H](c2cccc(OC(=O)C(C)(C)C)c2)C1.
What is the InChIKey of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is PYUADUBOQPIBNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO2/c1-5-11-20-12-7-9-16(14-20)15-8-6-10-17(13-15)22-18(21)19(2,3)4/h6,8,10,13,16H,5,7,9,11-12,14H2,1-4H3/t16-/m1/s1.
What are the key properties of [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate?
[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 303.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70348607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).