tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate

C21H33ClN4O2 — CID 59178923

IUPACtert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCc1nc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)nc1Cl
InChIInChI=1S/C21H33ClN4O2/c1-14-18(22)23-15(2)19(24-14)25-10-6-16(7-11-25)17-8-12-26(13-9-17)20(27)28-21(3,4)5/h16-17H,6-13H2,1-5H3
InChIKeyLMADKCWKOMKXKR-UHFFFAOYSA-N
MW408.97 g/mol
LogP4.61
Rot. Bonds2

About tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59178923) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID59178923
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Nametert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCc1nc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)nc1Cl
InChIInChI=1S/C21H33ClN4O2/c1-14-18(22)23-15(2)19(24-14)25-10-6-16(7-11-25)17-8-12-26(13-9-17)20(27)28-21(3,4)5/h16-17H,6-13H2,1-5H3
InChIKeyLMADKCWKOMKXKR-UHFFFAOYSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 159519606
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-(2,2-dichloro-3-oxocyclobutyl)piperidine-1-carboxylate
CID 155600525
tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane
CID 158096472
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 59178923) is tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate is Cc1nc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)nc1Cl.
What is the InChIKey of tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is LMADKCWKOMKXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O2/c1-14-18(22)23-15(2)19(24-14)25-10-6-16(7-11-25)17-8-12-26(13-9-17)20(27)28-21(3,4)5/h16-17H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 408.97 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59178923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).