1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid

C19H23N3O3 — CID 95872007

IUPAC1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESC[C@@H]1Cc2cc(CN3CCC(C(=O)O)(n4cccn4)CC3)ccc2O1
InChIInChI=1S/C19H23N3O3/c1-14-11-16-12-15(3-4-17(16)25-14)13-21-9-5-19(6-10-21,18(23)24)22-8-2-7-20-22/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyKIPGEQZMMIBBGD-CQSZACIVSA-N
MW341.41 g/mol
LogP2.28
Rot. Bonds4

About 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 95872007) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID95872007
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESC[C@@H]1Cc2cc(CN3CCC(C(=O)O)(n4cccn4)CC3)ccc2O1
InChIInChI=1S/C19H23N3O3/c1-14-11-16-12-15(3-4-17(16)25-14)13-21-9-5-19(6-10-21,18(23)24)22-8-2-7-20-22/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyKIPGEQZMMIBBGD-CQSZACIVSA-N
XLogP2.28
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 95872007) is 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid is C[C@@H]1Cc2cc(CN3CCC(C(=O)O)(n4cccn4)CC3)ccc2O1.
What is the InChIKey of 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is KIPGEQZMMIBBGD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-11-16-12-15(3-4-17(16)25-14)13-21-9-5-19(6-10-21,18(23)24)22-8-2-7-20-22/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 95872007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).