(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid

C21H26N2O4 — CID 97268824

IUPAC(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
SMILESCOc1cc(C)cc([C@H](C(=O)O)N2CCC(c3ccncc3)CC2)c1OC
InChIInChI=1S/C21H26N2O4/c1-14-12-17(20(27-3)18(13-14)26-2)19(21(24)25)23-10-6-16(7-11-23)15-4-8-22-9-5-15/h4-5,8-9,12-13,16,19H,6-7,10-11H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeySBHGHFYQMWNRGH-LJQANCHMSA-N
MW370.45 g/mol
LogP3.41
Rot. Bonds6

About (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid

(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid (PubChem CID 97268824) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
PubChem CID97268824
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
SMILESCOc1cc(C)cc([C@H](C(=O)O)N2CCC(c3ccncc3)CC2)c1OC
InChIInChI=1S/C21H26N2O4/c1-14-12-17(20(27-3)18(13-14)26-2)19(21(24)25)23-10-6-16(7-11-23)15-4-8-22-9-5-15/h4-5,8-9,12-13,16,19H,6-7,10-11H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeySBHGHFYQMWNRGH-LJQANCHMSA-N
XLogP3.41
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid
CID 97193236
2-[4-(cyclopropylmethoxy)phenyl]-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
CID 72838048
(E)-[1-(2,3-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-2-ylidene]hydrazine
CID 156796304
(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
CID 97187301
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599
1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664312
(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
CID 97285710
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43803535
N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
CID 156796118
2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46992005
2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
CID 72934013
(2,5-dimethylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 136536266

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
The IUPAC name of (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid (CID 97268824) is (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
The canonical SMILES for (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid is COc1cc(C)cc([C@H](C(=O)O)N2CCC(c3ccncc3)CC2)c1OC.
What is the InChIKey of (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
The InChIKey is SBHGHFYQMWNRGH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-12-17(20(27-3)18(13-14)26-2)19(21(24)25)23-10-6-16(7-11-23)15-4-8-22-9-5-15/h4-5,8-9,12-13,16,19H,6-7,10-11H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid?
(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid has a molecular weight of 370.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 97268824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).