tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate

C22H31FN4O3 — CID 166815329

IUPACtert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc(N)c(NC3CC34CC4)cc2F)C1
InChIInChI=1S/C22H31FN4O3/c1-21(2,3)30-20(29)27-8-4-5-13(12-27)25-19(28)14-9-16(24)17(10-15(14)23)26-18-11-22(18)6-7-22/h9-10,13,18,26H,4-8,11-12,24H2,1-3H3,(H,25,28)
InChIKeyDOBZAUCJRLKQHH-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 166815329) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate
PubChem CID166815329
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Nametert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc(N)c(NC3CC34CC4)cc2F)C1
InChIInChI=1S/C22H31FN4O3/c1-21(2,3)30-20(29)27-8-4-5-13(12-27)25-19(28)14-9-16(24)17(10-15(14)23)26-18-11-22(18)6-7-22/h9-10,13,18,26H,4-8,11-12,24H2,1-3H3,(H,25,28)
InChIKeyDOBZAUCJRLKQHH-UHFFFAOYSA-N
XLogP3.50
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.50
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-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate
CID 166815405
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
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 67030764
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate (CID 166815329) is tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc(N)c(NC3CC34CC4)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is DOBZAUCJRLKQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-21(2,3)30-20(29)27-8-4-5-13(12-27)25-19(28)14-9-16(24)17(10-15(14)23)26-18-11-22(18)6-7-22/h9-10,13,18,26H,4-8,11-12,24H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166815329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).