ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate

C22H26N2O5 — CID 93232627

IUPACethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cncc(-c3cc(OC)ccc3OC)c2)C1
InChIInChI=1S/C22H26N2O5/c1-4-29-22(26)15-6-5-9-24(14-15)21(25)17-10-16(12-23-13-17)19-11-18(27-2)7-8-20(19)28-3/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m1/s1
InChIKeyIABQLKHLWIBCKI-OAHLLOKOSA-N
MW398.46 g/mol
LogP3.18
Rot. Bonds6

About ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 93232627) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
PubChem CID93232627
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cncc(-c3cc(OC)ccc3OC)c2)C1
InChIInChI=1S/C22H26N2O5/c1-4-29-22(26)15-6-5-9-24(14-15)21(25)17-10-16(12-23-13-17)19-11-18(27-2)7-8-20(19)28-3/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m1/s1
InChIKeyIABQLKHLWIBCKI-OAHLLOKOSA-N
XLogP3.18
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
(3S)-1-[5-(4-methoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514160
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-[2-(2,4-dimethoxyanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521872
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-(2,4-dimethoxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 110763375
ethyl 1-[5-(2-chlorophenyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 46032163
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977
ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate
CID 71818294
ethyl (3R)-1-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 2395103

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate (CID 93232627) is ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cncc(-c3cc(OC)ccc3OC)c2)C1.
What is the InChIKey of ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is IABQLKHLWIBCKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-29-22(26)15-6-5-9-24(14-15)21(25)17-10-16(12-23-13-17)19-11-18(27-2)7-8-20(19)28-3/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93232627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).