(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C25H32N2O7 — CID 58006070

IUPAC(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1cc(COc2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)n2)cc(OC)c1
InChIInChI=1S/C25H32N2O7/c1-25(2,3)34-24(30)27-10-9-19(20(14-27)23(28)29)21-7-6-8-22(26-21)33-15-16-11-17(31-4)13-18(12-16)32-5/h6-8,11-13,19-20H,9-10,14-15H2,1-5H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyVMMSFDGVGVLKRN-PMACEKPBSA-N
MW472.54 g/mol
LogP4.10
Rot. Bonds7

About (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 58006070) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID58006070
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1cc(COc2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)n2)cc(OC)c1
InChIInChI=1S/C25H32N2O7/c1-25(2,3)34-24(30)27-10-9-19(20(14-27)23(28)29)21-7-6-8-22(26-21)33-15-16-11-17(31-4)13-18(12-16)32-5/h6-8,11-13,19-20H,9-10,14-15H2,1-5H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyVMMSFDGVGVLKRN-PMACEKPBSA-N
XLogP4.10
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
1-O-tert-butyl 5-O-methyl 4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005730
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76853997
tert-butyl 4-[1-(6-phenylmethoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178855
tert-butyl 4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
CID 163253291
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732030
(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 68747417
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
CID 20775565

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 58006070) is (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COc1cc(COc2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)n2)cc(OC)c1.
What is the InChIKey of (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is VMMSFDGVGVLKRN-PMACEKPBSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-25(2,3)34-24(30)27-10-9-19(20(14-27)23(28)29)21-7-6-8-22(26-21)33-15-16-11-17(31-4)13-18(12-16)32-5/h6-8,11-13,19-20H,9-10,14-15H2,1-5H3,(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58006070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).