tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate

C18H22ClFN2O2 — CID 114280680

IUPACtert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#N)(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C18H22ClFN2O2/c1-17(2,3)24-16(23)22-8-4-7-18(11-21,12-22)10-13-5-6-14(19)9-15(13)20/h5-6,9H,4,7-8,10,12H2,1-3H3
InChIKeyFMKZZKOWUQHGQD-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.56
Rot. Bonds2

About tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate

tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate (PubChem CID 114280680) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate
PubChem CID114280680
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#N)(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C18H22ClFN2O2/c1-17(2,3)24-16(23)22-8-4-7-18(11-21,12-22)10-13-5-6-14(19)9-15(13)20/h5-6,9H,4,7-8,10,12H2,1-3H3
InChIKeyFMKZZKOWUQHGQD-UHFFFAOYSA-N
XLogP4.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate (CID 114280680) is tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C#N)(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is FMKZZKOWUQHGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-17(2,3)24-16(23)22-8-4-7-18(11-21,12-22)10-13-5-6-14(19)9-15(13)20/h5-6,9H,4,7-8,10,12H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate?
tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 114280680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).