(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid

C41H58N8O8 — CID 158008964

IUPAC(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2cccnc2)C1.NC1CCN(C(=O)c2cccnc2)C1.O=C(O)c1cccnc1
InChIInChI=1S/C15H21N3O3.C10H13N3O.C10H19NO2.C6H5NO2/c1-15(2,3)21-14(20)17-12-6-8-18(10-12)13(19)11-5-4-7-16-9-11;11-9-3-5-13(7-9)10(14)8-2-1-4-12-6-8;1-10(2,3)13-9(12)11-8-6-4-5-7-8;8-6(9)5-2-1-3-7-4-5/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,20);1-2,4,6,9H,3,5,7,11H2;8H,4-7H2,1-3H3,(H,11,12);1-4H,(H,8,9)
InChIKeyFEQKPTKQOQOOKX-UHFFFAOYSA-N
MW790.96 g/mol
LogP5.31
Rot. Bonds5

About (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid

(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid (PubChem CID 158008964) has the molecular formula C41H58N8O8 and a molecular weight of 790.96 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid
PubChem CID158008964
Molecular FormulaC41H58N8O8
Molecular Weight790.96 g/mol
Exact Mass790.44
IUPAC Name(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2cccnc2)C1.NC1CCN(C(=O)c2cccnc2)C1.O=C(O)c1cccnc1
InChIInChI=1S/C15H21N3O3.C10H13N3O.C10H19NO2.C6H5NO2/c1-15(2,3)21-14(20)17-12-6-8-18(10-12)13(19)11-5-4-7-16-9-11;11-9-3-5-13(7-9)10(14)8-2-1-4-12-6-8;1-10(2,3)13-9(12)11-8-6-4-5-7-8;8-6(9)5-2-1-3-7-4-5/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,20);1-2,4,6,9H,3,5,7,11H2;8H,4-7H2,1-3H3,(H,11,12);1-4H,(H,8,9)
InChIKeyFEQKPTKQOQOOKX-UHFFFAOYSA-N
XLogP5.31
TPSA219.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-(aminomethyl)-2-pyridinyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone;tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid;3-(trifluoromethyl)pyrrolidin-3-ol;dihydrochloride
CID 161755920
tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;methane;2,2,2-trifluoroacetic acid
CID 163476554
tert-butyl N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate;6-fluoropyridine-3-carbonyl chloride;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 163908146
1-Methylpyridin-1-ium;1-methylpyridin-1-ium-3-carboxamide;1-methylpyridin-1-ium-3-carboxylic acid;tetramethylazanium
CID 53900929
6-[[Bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157373503
2-(2-aminoethyldisulfanyl)ethanamine;N-[2-(2-aminoethyldisulfanyl)ethyl]pyridine-3-carboxamide;tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]pyridine-3-carboxamide;pyridine-3-carboxylic acid
CID 158036681
N-(2-aminoethyl)pyridine-3-carboxamide;N-[(5S)-5-amino-4-oxohexyl]pyridine-3-carboxamide;tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate;N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-4-oxohexyl]pyridine-3-carboxamide;pyridine-3-carboxylic acid
CID 158154702
N-[2-[2-aminoethyl(methyl)amino]ethyl]pyridine-3-carboxamide;N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;tert-butyl N-[2-[2-aminoethyl(methyl)amino]ethyl]carbamate;N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]pyridine-3-carboxamide;pyridine-3-carboxylic acid
CID 158241674
6-aminopyridine-3-carboxylic acid;tert-butyl (1R,4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 158544501
6-Aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 158544502
6-aminopyridine-3-carboxylic acid;tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 158544503
(5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane
CID 158750387

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid?
The IUPAC name of (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid (CID 158008964) is (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NC1CCCC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2cccnc2)C1.NC1CCN(C(=O)c2cccnc2)C1.O=C(O)c1cccnc1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid?
The InChIKey is FEQKPTKQOQOOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.C10H13N3O.C10H19NO2.C6H5NO2/c1-15(2,3)21-14(20)17-12-6-8-18(10-12)13(19)11-5-4-7-16-9-11;11-9-3-5-13(7-9)10(14)8-2-1-4-12-6-8;1-10(2,3)13-9(12)11-8-6-4-5-7-8;8-6(9)5-2-1-3-7-4-5/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,20);1-2,4,6,9H,3,5,7,11H2;8H,4-7H2,1-3H3,(H,11,12);1-4H,(H,8,9).
What are the key properties of (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid?
(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid has a molecular weight of 790.96 g/mol, XLogP of 5.31, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]carbamate;pyridine-3-carboxylic acid is sourced from PubChem (CID 158008964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).