tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate

C17H24N2O3 — CID 97309183

IUPACtert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCc1ncccc1C(=O)N1CCC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24N2O3/c1-12-14(8-5-9-18-12)15(20)19-10-6-7-13(11-19)16(21)22-17(2,3)4/h5,8-9,13H,6-7,10-11H2,1-4H3/t13-/m0/s1
InChIKeyJAXBTTNTGKHBLR-ZDUSSCGKSA-N
MW304.39 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate

tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 97309183) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate
PubChem CID97309183
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCc1ncccc1C(=O)N1CCC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24N2O3/c1-12-14(8-5-9-18-12)15(20)19-10-6-7-13(11-19)16(21)22-17(2,3)4/h5,8-9,13H,6-7,10-11H2,1-4H3/t13-/m0/s1
InChIKeyJAXBTTNTGKHBLR-ZDUSSCGKSA-N
XLogP2.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 78950884
tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate
CID 91648435
tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641244
tert-butyl (3R)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641243
N-(2-aminoethyl)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119480906
[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45249229
methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919070
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
[3-(2-aminoethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120727378
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
(3-methylpiperidin-1-yl)-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 84576155
methyl (3S)-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylate
CID 78919789

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate (CID 97309183) is tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate is Cc1ncccc1C(=O)N1CCC[C@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is JAXBTTNTGKHBLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-14(8-5-9-18-12)15(20)19-10-6-7-13(11-19)16(21)22-17(2,3)4/h5,8-9,13H,6-7,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate?
tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 97309183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).