4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine

C18H33ClN2O — CID 176833900

IUPAC4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine
SMILESCOC1CNC(Cl)CC1C1CC(C2CC2)NCC1C(C)(C)C
InChIInChI=1S/C18H33ClN2O/c1-18(2,3)14-9-20-15(11-5-6-11)7-12(14)13-8-17(19)21-10-16(13)22-4/h11-17,20-21H,5-10H2,1-4H3
InChIKeyYYRZIMYLMKKIEU-UHFFFAOYSA-N
MW328.93 g/mol
LogP3.23
Rot. Bonds3

About 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine

4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine (PubChem CID 176833900) has the molecular formula C18H33ClN2O and a molecular weight of 328.93 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine.

Molecular Properties

Compound Name4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine
PubChem CID176833900
Molecular FormulaC18H33ClN2O
Molecular Weight328.93 g/mol
Exact Mass328.23
IUPAC Name4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine
SMILESCOC1CNC(Cl)CC1C1CC(C2CC2)NCC1C(C)(C)C
InChIInChI=1S/C18H33ClN2O/c1-18(2,3)14-9-20-15(11-5-6-11)7-12(14)13-8-17(19)21-10-16(13)22-4/h11-17,20-21H,5-10H2,1-4H3
InChIKeyYYRZIMYLMKKIEU-UHFFFAOYSA-N
XLogP3.23
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-methoxy-2-azabicyclo[3.1.0]hexane
CID 143686087
4-tert-butyl-5-methoxy-2-methylpiperidine
CID 176834020
3-tert-butyl-5-chloro-2-methoxypiperidine
CID 176833423
3-tert-butyl-4-methoxypiperidine
CID 117236477
(2S,4R)-2,4-dicyclopropylpyrrolidine
CID 92569047
1-tert-butyl-2,4-dimethoxycyclohexane
CID 140726408
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(3-chloro-6-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833375
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176832454
N-[5-(6-chloro-5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide
CID 176834486
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[2-(trifluoromethyl)-1,3-diazinane-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176834433
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-hydroxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833041
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833866

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine?
The IUPAC name of 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine (CID 176833900) is 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine.
What is the SMILES notation for 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine?
The canonical SMILES for 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine is COC1CNC(Cl)CC1C1CC(C2CC2)NCC1C(C)(C)C.
What is the InChIKey of 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine?
The InChIKey is YYRZIMYLMKKIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClN2O/c1-18(2,3)14-9-20-15(11-5-6-11)7-12(14)13-8-17(19)21-10-16(13)22-4/h11-17,20-21H,5-10H2,1-4H3.
What are the key properties of 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine?
4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine has a molecular weight of 328.93 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-cyclopropylpiperidin-4-yl)-2-chloro-5-methoxypiperidine is sourced from PubChem (CID 176833900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).