(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C25H30Cl2N2O6 — CID 51350447

IUPAC(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)cn2)c(Cl)c1
InChIInChI=1S/C25H30Cl2N2O6/c1-15-11-19(26)22(20(27)12-15)34-10-9-33-21-6-5-16(13-28-21)17-7-8-29(14-18(17)23(30)31)24(32)35-25(2,3)4/h5-6,11-13,17-18H,7-10,14H2,1-4H3,(H,30,31)/t17-,18+/m1/s1
InChIKeyMCFLSPIPUNTKFV-MSOLQXFVSA-N
MW525.43 g/mol
LogP5.58
Rot. Bonds7

About (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 51350447) has the molecular formula C25H30Cl2N2O6 and a molecular weight of 525.43 g/mol. Its IUPAC name is (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID51350447
Molecular FormulaC25H30Cl2N2O6
Molecular Weight525.43 g/mol
Exact Mass524.15
IUPAC Name(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)cn2)c(Cl)c1
InChIInChI=1S/C25H30Cl2N2O6/c1-15-11-19(26)22(20(27)12-15)34-10-9-33-21-6-5-16(13-28-21)17-7-8-29(14-18(17)23(30)31)24(32)35-25(2,3)4/h5-6,11-13,17-18H,7-10,14H2,1-4H3,(H,30,31)/t17-,18+/m1/s1
InChIKeyMCFLSPIPUNTKFV-MSOLQXFVSA-N
XLogP5.58
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 51350447) is (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)cn2)c(Cl)c1.
What is the InChIKey of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is MCFLSPIPUNTKFV-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H30Cl2N2O6/c1-15-11-19(26)22(20(27)12-15)34-10-9-33-21-6-5-16(13-28-21)17-7-8-29(14-18(17)23(30)31)24(32)35-25(2,3)4/h5-6,11-13,17-18H,7-10,14H2,1-4H3,(H,30,31)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 525.43 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51350447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).