1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid

C14H20BrNO2S — CID 55166663

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(Br)s2)C1
InChIInChI=1S/C14H20BrNO2S/c1-2-6-14(13(17)18)7-3-8-16(10-14)9-11-4-5-12(15)19-11/h4-5H,2-3,6-10H2,1H3,(H,17,18)
InChIKeyRLNGJGJEKCRXED-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.98
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid

1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 55166663) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID55166663
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2ccc(Br)s2)C1
InChIInChI=1S/C14H20BrNO2S/c1-2-6-14(13(17)18)7-3-8-16(10-14)9-11-4-5-12(15)19-11/h4-5H,2-3,6-10H2,1H3,(H,17,18)
InChIKeyRLNGJGJEKCRXED-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126534
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 104800382
1-[(5-methyl-2-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 81318757
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpyrrolidine
CID 79037902
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140602
1-[(2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140979
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
(3R)-3-propyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97115296

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 55166663) is 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2ccc(Br)s2)C1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is RLNGJGJEKCRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-2-6-14(13(17)18)7-3-8-16(10-14)9-11-4-5-12(15)19-11/h4-5H,2-3,6-10H2,1H3,(H,17,18).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 55166663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).