tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate

C19H37N2O2+ — CID 112544663

IUPACtert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate
SMILESCCCCC1CC(N)C[N+](C(=O)OC(C)(C)C)(C2CC(C)C2)C1
InChIInChI=1S/C19H37N2O2/c1-6-7-8-15-11-16(20)13-21(12-15,17-9-14(2)10-17)18(22)23-19(3,4)5/h14-17H,6-13,20H2,1-5H3/q+1
InChIKeyYZACWNTVQHYVMX-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate

tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate (PubChem CID 112544663) has the molecular formula C19H37N2O2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate
PubChem CID112544663
Molecular FormulaC19H37N2O2+
Molecular Weight325.52 g/mol
Exact Mass325.28
IUPAC Nametert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate
SMILESCCCCC1CC(N)C[N+](C(=O)OC(C)(C)C)(C2CC(C)C2)C1
InChIInChI=1S/C19H37N2O2/c1-6-7-8-15-11-16(20)13-21(12-15,17-9-14(2)10-17)18(22)23-19(3,4)5/h14-17H,6-13,20H2,1-5H3/q+1
InChIKeyYZACWNTVQHYVMX-UHFFFAOYSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 112542399
5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine
CID 112541362
tert-butyl 5-(3-methylcyclobutyl)pentanoate
CID 167645462
tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
CID 123639679
tert-butyl 4-amino-2-butylpiperidine-1-carboxylate
CID 175292956
tert-butyl carbamate;3-(4-methylcyclohexyl)propan-1-ol
CID 22106791
tert-butyl carbamate;4-(4-methylcyclohexyl)butan-1-ol
CID 22106764
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57322446
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl 2-butyl-6-azaspiro[2.5]octane-6-carboxylate
CID 150980287
N-[(3-aminocyclobutyl)methyl]-4-butylcyclohexane-1-carboxamide
CID 66004520
4-butyl-N-methoxy-N-methylcyclohexane-1-carboxamide
CID 60644673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate (CID 112544663) is tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate is CCCCC1CC(N)C[N+](C(=O)OC(C)(C)C)(C2CC(C)C2)C1.
What is the InChIKey of tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate?
The InChIKey is YZACWNTVQHYVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2O2/c1-6-7-8-15-11-16(20)13-21(12-15,17-9-14(2)10-17)18(22)23-19(3,4)5/h14-17H,6-13,20H2,1-5H3/q+1.
What are the key properties of tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate?
tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate has a molecular weight of 325.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 112544663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).