tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate

C18H26FN3O3 — CID 168652361

IUPACtert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cccc(F)c2NC=O)CC1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)22-9-7-13(8-10-22)11-20-15-6-4-5-14(19)16(15)21-12-23/h4-6,12-13,20H,7-11H2,1-3H3,(H,21,23)
InChIKeyLULNNJGRSLMJLM-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate (PubChem CID 168652361) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
PubChem CID168652361
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cccc(F)c2NC=O)CC1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)22-9-7-13(8-10-22)11-20-15-6-4-5-14(19)16(15)21-12-23/h4-6,12-13,20H,7-11H2,1-3H3,(H,21,23)
InChIKeyLULNNJGRSLMJLM-UHFFFAOYSA-N
XLogP3.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
CID 168650905
tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 169334019
tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168582840
tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate
CID 168653123
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780522
tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate
CID 169363566
tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate
CID 113250379
tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
CID 168522530
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate (CID 168652361) is tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cccc(F)c2NC=O)CC1.
What is the InChIKey of tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate?
The InChIKey is LULNNJGRSLMJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)22-9-7-13(8-10-22)11-20-15-6-4-5-14(19)16(15)21-12-23/h4-6,12-13,20H,7-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168652361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).