methyl 2-(3-piperidin-3-ylphenyl)butanoate

C16H23NO2 — CID 116988779

IUPACmethyl 2-(3-piperidin-3-ylphenyl)butanoate
SMILESCCC(C(=O)OC)c1cccc(C2CCCNC2)c1
InChIInChI=1S/C16H23NO2/c1-3-15(16(18)19-2)13-7-4-6-12(10-13)14-8-5-9-17-11-14/h4,6-7,10,14-15,17H,3,5,8-9,11H2,1-2H3
InChIKeyPTIWRVBSKLFOSD-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-(3-piperidin-3-ylphenyl)butanoate

methyl 2-(3-piperidin-3-ylphenyl)butanoate (PubChem CID 116988779) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-(3-piperidin-3-ylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-piperidin-3-ylphenyl)butanoate
PubChem CID116988779
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-(3-piperidin-3-ylphenyl)butanoate
SMILESCCC(C(=O)OC)c1cccc(C2CCCNC2)c1
InChIInChI=1S/C16H23NO2/c1-3-15(16(18)19-2)13-7-4-6-12(10-13)14-8-5-9-17-11-14/h4,6-7,10,14-15,17H,3,5,8-9,11H2,1-2H3
InChIKeyPTIWRVBSKLFOSD-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
3-piperidin-3-yl-N-propan-2-ylbenzamide;hydrochloride
CID 172654397
2-amino-2-(3-pyrrolidin-3-ylphenyl)ethanol
CID 116988654
N-butyl-3-piperidin-3-ylbenzamide
CID 172654408
N-[1-(methoxymethyl)cyclopentyl]-3-[(3S)-piperidin-3-yl]benzamide
CID 97188264
3-(3-propan-2-ylphenyl)pyrrolidine
CID 58484109
3-[3-(1,2-dimethoxyethyl)phenyl]pyrrolidine
CID 117343023
2-(3-piperidin-3-ylphenoxy)acetic acid
CID 115040761
N-methyl-1-(3-piperidin-3-ylphenyl)methanamine
CID 116988688
methyl 2-(3-propylphenyl)butanoate
CID 116545494
methyl 2-chloro-2-(3-cyclopropylphenyl)acetate
CID 79979811
1-phenyl-3-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124564227

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-piperidin-3-ylphenyl)butanoate?
The IUPAC name of methyl 2-(3-piperidin-3-ylphenyl)butanoate (CID 116988779) is methyl 2-(3-piperidin-3-ylphenyl)butanoate.
What is the SMILES notation for methyl 2-(3-piperidin-3-ylphenyl)butanoate?
The canonical SMILES for methyl 2-(3-piperidin-3-ylphenyl)butanoate is CCC(C(=O)OC)c1cccc(C2CCCNC2)c1.
What is the InChIKey of methyl 2-(3-piperidin-3-ylphenyl)butanoate?
The InChIKey is PTIWRVBSKLFOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-15(16(18)19-2)13-7-4-6-12(10-13)14-8-5-9-17-11-14/h4,6-7,10,14-15,17H,3,5,8-9,11H2,1-2H3.
What are the key properties of methyl 2-(3-piperidin-3-ylphenyl)butanoate?
methyl 2-(3-piperidin-3-ylphenyl)butanoate has a molecular weight of 261.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-piperidin-3-ylphenyl)butanoate is sourced from PubChem (CID 116988779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).