tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate

C24H32FN3O4 — CID 177140716

IUPACtert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(N(C#N)CCC(=O)OCC3CC3)c2)CC1
InChIInChI=1S/C24H32FN3O4/c1-24(2,3)32-23(30)27-11-8-18(9-12-27)19-6-7-20(25)21(14-19)28(16-26)13-10-22(29)31-15-17-4-5-17/h6-7,14,17-18H,4-5,8-13,15H2,1-3H3
InChIKeyNRQMZQJAMZFSNP-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.57
Rot. Bonds7

About tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate

tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate (PubChem CID 177140716) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate
PubChem CID177140716
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Nametert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(N(C#N)CCC(=O)OCC3CC3)c2)CC1
InChIInChI=1S/C24H32FN3O4/c1-24(2,3)32-23(30)27-11-8-18(9-12-27)19-6-7-20(25)21(14-19)28(16-26)13-10-22(29)31-15-17-4-5-17/h6-7,14,17-18H,4-5,8-13,15H2,1-3H3
InChIKeyNRQMZQJAMZFSNP-UHFFFAOYSA-N
XLogP4.57
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate (CID 177140716) is tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(N(C#N)CCC(=O)OCC3CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate?
The InChIKey is NRQMZQJAMZFSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4/c1-24(2,3)32-23(30)27-11-8-18(9-12-27)19-6-7-20(25)21(14-19)28(16-26)13-10-22(29)31-15-17-4-5-17/h6-7,14,17-18H,4-5,8-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 177140716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).