3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid

C19H23NO3 — CID 167982801

IUPAC3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C19H23NO3/c21-19(22)18-17(10-13-23-18)14-20-11-8-16(9-12-20)7-6-15-4-2-1-3-5-15/h1-5,10,13,16H,6-9,11-12,14H2,(H,21,22)
InChIKeyVJQKKYWVERSAHS-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.82
Rot. Bonds6

About 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid

3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 167982801) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID167982801
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C19H23NO3/c21-19(22)18-17(10-13-23-18)14-20-11-8-16(9-12-20)7-6-15-4-2-1-3-5-15/h1-5,10,13,16H,6-9,11-12,14H2,(H,21,22)
InChIKeyVJQKKYWVERSAHS-UHFFFAOYSA-N
XLogP3.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]furan-2-carboxylic acid
CID 146136645
3-[(4-cyclopropylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 61441416
3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153189
3-[(4-propylpiperidin-1-yl)methyl]furan-2-carbohydrazide
CID 63572820
3-(thiomorpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153219
3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61345549
3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 102959446
1,4-bis(2-phenylethyl)piperidine
CID 86059939
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
2-[1-[[2-(hydrazinecarbonyl)furan-3-yl]methyl]piperidin-4-yl]acetamide
CID 63578815
cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid (CID 167982801) is 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid is O=C(O)c1occc1CN1CCC(CCc2ccccc2)CC1.
What is the InChIKey of 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is VJQKKYWVERSAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-19(22)18-17(10-13-23-18)14-20-11-8-16(9-12-20)7-6-15-4-2-1-3-5-15/h1-5,10,13,16H,6-9,11-12,14H2,(H,21,22).
What are the key properties of 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid?
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 167982801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).