tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate

C18H28ClN3O2 — CID 156651706

IUPACtert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2(C)C)cnc1Cl
InChIInChI=1S/C18H28ClN3O2/c1-13-9-14(10-20-15(13)19)11-22-8-7-21(12-18(22,5)6)16(23)24-17(2,3)4/h9-10H,7-8,11-12H2,1-6H3
InChIKeyXWRRZRMWERDQGO-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 156651706) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate
PubChem CID156651706
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2(C)C)cnc1Cl
InChIInChI=1S/C18H28ClN3O2/c1-13-9-14(10-20-15(13)19)11-22-8-7-21(12-18(22,5)6)16(23)24-17(2,3)4/h9-10H,7-8,11-12H2,1-6H3
InChIKeyXWRRZRMWERDQGO-UHFFFAOYSA-N
XLogP3.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 4-(2-methoxyethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 118704567
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87137572
tert-butyl 4-(6-amino-3-pyridinyl)-3,3-dimethylpiperazine-1-carboxylate
CID 86683762
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate
CID 171641647
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 159441699
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate (CID 156651706) is tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate is Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2(C)C)cnc1Cl.
What is the InChIKey of tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate?
The InChIKey is XWRRZRMWERDQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-13-9-14(10-20-15(13)19)11-22-8-7-21(12-18(22,5)6)16(23)24-17(2,3)4/h9-10H,7-8,11-12H2,1-6H3.
What are the key properties of tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 353.89 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-5-methyl-3-pyridinyl)methyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156651706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).