ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate

C12H16N2O3 — CID 86101343

IUPACethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2cccnc2)C1
InChIInChI=1S/C12H16N2O3/c1-2-17-11(15)14-7-5-12(16,9-14)10-4-3-6-13-8-10/h3-4,6,8,16H,2,5,7,9H2,1H3
InChIKeyFLNHIDPMYVQFHG-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.13
Rot. Bonds2

About ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate

ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate (PubChem CID 86101343) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate
PubChem CID86101343
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2cccnc2)C1
InChIInChI=1S/C12H16N2O3/c1-2-17-11(15)14-7-5-12(16,9-14)10-4-3-6-13-8-10/h3-4,6,8,16H,2,5,7,9H2,1H3
InChIKeyFLNHIDPMYVQFHG-UHFFFAOYSA-N
XLogP1.13
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(6-chloro-3-pyridinyl)-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 44369476
2'-Hydroxynicotine
CID 23615292
1-(Pyridin-3-yl)propan-1-ol
CID 11083942
2-(Pyridin-3-yl)propan-2-ol
CID 10725403
2-Pyrrolidinol, 1-methyl-2-(3-pyridinyl)-
CID 432
(1S)-1-pyridin-3-ylpropan-1-ol
CID 11083941
methyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 162379761
methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 168924017
tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-(2-naphthalen-2-ylethyl)carbamate
CID 162379773
Pyridinium, 3-hydroxymethyl-1-methyl-, bromide, dimethylcarbamate
CID 3051440
1-(4-Methylpyridin-3-yl)ethan-1-ol
CID 66273307
3-(Pyridin-3-yl)pyrrolidin-3-ol dihydrochloride
CID 68686267

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate (CID 86101343) is ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(O)(c2cccnc2)C1.
What is the InChIKey of ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate?
The InChIKey is FLNHIDPMYVQFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-17-11(15)14-7-5-12(16,9-14)10-4-3-6-13-8-10/h3-4,6,8,16H,2,5,7,9H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate?
ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86101343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).