diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate

C20H29NO4 — CID 54209145

IUPACdiethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1ccncc1)(CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C20H29NO4/c1-3-24-18(22)20(19(23)25-4-2,14-16-8-6-5-7-9-16)15-17-10-12-21-13-11-17/h10-13,16H,3-9,14-15H2,1-2H3
InChIKeyPURZGMVQBFKAFW-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.71
Rot. Bonds8

About diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate

diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate (PubChem CID 54209145) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
PubChem CID54209145
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namediethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1ccncc1)(CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C20H29NO4/c1-3-24-18(22)20(19(23)25-4-2,14-16-8-6-5-7-9-16)15-17-10-12-21-13-11-17/h10-13,16H,3-9,14-15H2,1-2H3
InChIKeyPURZGMVQBFKAFW-UHFFFAOYSA-N
XLogP3.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate
CID 70604658
ethyl 2-methyl-2-(2-methylphenyl)-3-pyridin-4-ylpropanoate
CID 117048998
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl 2-(aminomethyl)-2-(cyclohexylmethyl)butanoate
CID 106487604
1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate
CID 18949137
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate
CID 70070658

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate (CID 54209145) is diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate is CCOC(=O)C(Cc1ccncc1)(CC1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate?
The InChIKey is PURZGMVQBFKAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-24-18(22)20(19(23)25-4-2,14-16-8-6-5-7-9-16)15-17-10-12-21-13-11-17/h10-13,16H,3-9,14-15H2,1-2H3.
What are the key properties of diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate?
diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate has a molecular weight of 347.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate is sourced from PubChem (CID 54209145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).