tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate

C21H28FN3O3 — CID 89383954

IUPACtert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCNc2ccc(C(=O)C#N)c(F)c2)CC1
InChIInChI=1S/C21H28FN3O3/c1-21(2,3)28-20(27)25-11-8-15(9-12-25)5-4-10-24-16-6-7-17(18(22)13-16)19(26)14-23/h6-7,13,15,24H,4-5,8-12H2,1-3H3
InChIKeyFGPBFHJHMJBSEP-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.37
Rot. Bonds6

About tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate (PubChem CID 89383954) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate
PubChem CID89383954
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nametert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCNc2ccc(C(=O)C#N)c(F)c2)CC1
InChIInChI=1S/C21H28FN3O3/c1-21(2,3)28-20(27)25-11-8-15(9-12-25)5-4-10-24-16-6-7-17(18(22)13-16)19(26)14-23/h6-7,13,15,24H,4-5,8-12H2,1-3H3
InChIKeyFGPBFHJHMJBSEP-UHFFFAOYSA-N
XLogP4.37
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate (CID 89383954) is tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCNc2ccc(C(=O)C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate?
The InChIKey is FGPBFHJHMJBSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-21(2,3)28-20(27)25-11-8-15(9-12-25)5-4-10-24-16-6-7-17(18(22)13-16)19(26)14-23/h6-7,13,15,24H,4-5,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-carbonocyanidoyl-3-fluoroanilino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 89383954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).