(2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid

C16H19NO3 — CID 164629700

IUPAC(2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CCN1Cc1cc2ccccc2o1
InChIInChI=1S/C16H19NO3/c1-11-8-13(16(18)19)6-7-17(11)10-14-9-12-4-2-3-5-15(12)20-14/h2-5,9,11,13H,6-8,10H2,1H3,(H,18,19)/t11-,13-/m0/s1
InChIKeyCXAAHNSVWOVUPC-AAEUAGOBSA-N
MW273.33 g/mol
LogP3.12
Rot. Bonds3

About (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid

(2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 164629700) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID164629700
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CCN1Cc1cc2ccccc2o1
InChIInChI=1S/C16H19NO3/c1-11-8-13(16(18)19)6-7-17(11)10-14-9-12-4-2-3-5-15(12)20-14/h2-5,9,11,13H,6-8,10H2,1H3,(H,18,19)/t11-,13-/m0/s1
InChIKeyCXAAHNSVWOVUPC-AAEUAGOBSA-N
XLogP3.12
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid (CID 164629700) is (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)CCN1Cc1cc2ccccc2o1.
What is the InChIKey of (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is CXAAHNSVWOVUPC-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-8-13(16(18)19)6-7-17(11)10-14-9-12-4-2-3-5-15(12)20-14/h2-5,9,11,13H,6-8,10H2,1H3,(H,18,19)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
(2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164629700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).