1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid

C13H20N2O2 — CID 82476458

IUPAC1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCc2cc[nH]c2)CC1
InChIInChI=1S/C13H20N2O2/c16-13(17)12-4-8-15(9-5-12)7-1-2-11-3-6-14-10-11/h3,6,10,12,14H,1-2,4-5,7-9H2,(H,16,17)
InChIKeyIUPAPWFXLRTFQQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.74
Rot. Bonds5

About 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid

1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 82476458) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid
PubChem CID82476458
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCc2cc[nH]c2)CC1
InChIInChI=1S/C13H20N2O2/c16-13(17)12-4-8-15(9-5-12)7-1-2-11-3-6-14-10-11/h3,6,10,12,14H,1-2,4-5,7-9H2,(H,16,17)
InChIKeyIUPAPWFXLRTFQQ-UHFFFAOYSA-N
XLogP1.74
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1H-pyrrol-3-yl)butanoyl]piperidine-3-carboxylic acid
CID 82486332
4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 115149093
3-(2-pyrrolidin-1-ylethyl)-1H-pyrrole
CID 174722909
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid
CID 116837796
1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxylic acid
CID 82472992
N,N-diethyl-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 795749
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
CID 12852626

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid (CID 82476458) is 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCCc2cc[nH]c2)CC1.
What is the InChIKey of 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is IUPAPWFXLRTFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-13(17)12-4-8-15(9-5-12)7-1-2-11-3-6-14-10-11/h3,6,10,12,14H,1-2,4-5,7-9H2,(H,16,17).
What are the key properties of 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid?
1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82476458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).