3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid

C15H18ClNO4 — CID 64527595

IUPAC3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(Cl)c2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H18ClNO4/c16-11-6-10(7-13-15(11)21-9-20-13)12(8-14(18)19)17-4-2-1-3-5-17/h6-7,12H,1-5,8-9H2,(H,18,19)
InChIKeyHIAWUDSQPVBYIB-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.07
Rot. Bonds4

About 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid

3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid (PubChem CID 64527595) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
PubChem CID64527595
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(Cl)c2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H18ClNO4/c16-11-6-10(7-13-15(11)21-9-20-13)12(8-14(18)19)17-4-2-1-3-5-17/h6-7,12H,1-5,8-9H2,(H,18,19)
InChIKeyHIAWUDSQPVBYIB-UHFFFAOYSA-N
XLogP3.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine
CID 63622574
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
CID 43803331
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
CID 63688696
3-(3,5-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526353

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid?
The IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid (CID 64527595) is 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid is O=C(O)CC(c1cc(Cl)c2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid?
The InChIKey is HIAWUDSQPVBYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-11-6-10(7-13-15(11)21-9-20-13)12(8-14(18)19)17-4-2-1-3-5-17/h6-7,12H,1-5,8-9H2,(H,18,19).
What are the key properties of 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid?
3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid has a molecular weight of 311.77 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 64527595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).