tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

C15H26F3N5O2 — CID 123990837

IUPACtert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILES[H]/N=C(CN)/C(=N\C)N1CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C1
InChIInChI=1S/C15H26F3N5O2/c1-14(2,3)25-13(24)22-10-5-9(15(16,17)18)7-23(8-10)12(21-4)11(20)6-19/h9-10,20H,5-8,19H2,1-4H3,(H,22,24)/b20-11+,21-12+
InChIKeyOAJVNSWBWYYYGM-HGEIODPWSA-N
MW365.40 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 123990837) has the molecular formula C15H26F3N5O2 and a molecular weight of 365.40 g/mol. Its IUPAC name is tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID123990837
Molecular FormulaC15H26F3N5O2
Molecular Weight365.40 g/mol
Exact Mass365.20
IUPAC Nametert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILES[H]/N=C(CN)/C(=N\C)N1CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C1
InChIInChI=1S/C15H26F3N5O2/c1-14(2,3)25-13(24)22-10-5-9(15(16,17)18)7-23(8-10)12(21-4)11(20)6-19/h9-10,20H,5-8,19H2,1-4H3,(H,22,24)/b20-11+,21-12+
InChIKeyOAJVNSWBWYYYGM-HGEIODPWSA-N
XLogP1.77
TPSA103.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
CID 170121057
tert-butyl N-[1-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 112163456
tert-butyl N-[1-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 112163460
tert-butyl 6-[(1-methylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397916
tert-butyl 6-[(1-methylpiperidin-3-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398074
tert-butyl 6-[(1,3-dimethylpiperidin-4-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398421
tert-butyl N-[1-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 112163455
tert-butyl N-[1-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 112163459
Tert-butyl 3-(4,5-dihydro-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 132364746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 123990837) is tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is [H]/N=C(CN)/C(=N\C)N1CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is OAJVNSWBWYYYGM-HGEIODPWSA-N. The full InChI is InChI=1S/C15H26F3N5O2/c1-14(2,3)25-13(24)22-10-5-9(15(16,17)18)7-23(8-10)12(21-4)11(20)6-19/h9-10,20H,5-8,19H2,1-4H3,(H,22,24)/b20-11+,21-12+.
What are the key properties of tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 365.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[C-(2-aminoethanimidoyl)-N-methylcarbonimidoyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 123990837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).