(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid

C16H19NO3 — CID 122125043

IUPAC(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc2occc2c1
InChIInChI=1S/C16H19NO3/c1-11-14(16(18)19)3-2-7-17(11)10-12-4-5-15-13(9-12)6-8-20-15/h4-6,8-9,11,14H,2-3,7,10H2,1H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyCXYBIEFWTIETCY-BXUZGUMPSA-N
MW273.33 g/mol
LogP3.12
Rot. Bonds3

About (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122125043) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122125043
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc2occc2c1
InChIInChI=1S/C16H19NO3/c1-11-14(16(18)19)3-2-7-17(11)10-12-4-5-15-13(9-12)6-8-20-15/h4-6,8-9,11,14H,2-3,7,10H2,1H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyCXYBIEFWTIETCY-BXUZGUMPSA-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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Related Compounds

(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
(2R,3R)-1-[(4-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124642
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655
(2R,3R)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124962
1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382615
(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124794

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid (CID 122125043) is (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc2occc2c1.
What is the InChIKey of (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is CXYBIEFWTIETCY-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-14(16(18)19)3-2-7-17(11)10-12-4-5-15-13(9-12)6-8-20-15/h4-6,8-9,11,14H,2-3,7,10H2,1H3,(H,18,19)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-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 (2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).