tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate

C17H25FN4O3 — CID 166815279

IUPACtert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc(N)c(N)cc2F)C1
InChIInChI=1S/C17H25FN4O3/c1-17(2,3)25-16(24)22-6-4-5-10(9-22)21-15(23)11-7-13(19)14(20)8-12(11)18/h7-8,10H,4-6,9,19-20H2,1-3H3,(H,21,23)
InChIKeyTYZVTKYHEZZDDV-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate

tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate (PubChem CID 166815279) has the molecular formula C17H25FN4O3 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
PubChem CID166815279
Molecular FormulaC17H25FN4O3
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Nametert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc(N)c(N)cc2F)C1
InChIInChI=1S/C17H25FN4O3/c1-17(2,3)25-16(24)22-6-4-5-10(9-22)21-15(23)11-7-13(19)14(20)8-12(11)18/h7-8,10H,4-6,9,19-20H2,1-3H3,(H,21,23)
InChIKeyTYZVTKYHEZZDDV-UHFFFAOYSA-N
XLogP2.12
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate
CID 166815329
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate
CID 166815405
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 67030764
tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 130358457
tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175090651
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate (CID 166815279) is tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc(N)c(N)cc2F)C1.
What is the InChIKey of tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is TYZVTKYHEZZDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O3/c1-17(2,3)25-16(24)22-6-4-5-10(9-22)21-15(23)11-7-13(19)14(20)8-12(11)18/h7-8,10H,4-6,9,19-20H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 166815279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).