tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate

C19H22F3N3O3 — CID 155168200

IUPACtert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C(C(N)=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-9-8-18(10-23,11-25)14(15(24)26)12-4-6-13(7-5-12)19(20,21)22/h4-7,14H,8-9,11H2,1-3H3,(H2,24,26)
InChIKeyUFCVDNLQVCIIQX-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate

tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate (PubChem CID 155168200) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate
PubChem CID155168200
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Nametert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C(C(N)=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-9-8-18(10-23,11-25)14(15(24)26)12-4-6-13(7-5-12)19(20,21)22/h4-7,14H,8-9,11H2,1-3H3,(H2,24,26)
InChIKeyUFCVDNLQVCIIQX-UHFFFAOYSA-N
XLogP3.43
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
CID 171092998
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
CID 171093124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate (CID 155168200) is tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(C(C(N)=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate?
The InChIKey is UFCVDNLQVCIIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-9-8-18(10-23,11-25)14(15(24)26)12-4-6-13(7-5-12)19(20,21)22/h4-7,14H,8-9,11H2,1-3H3,(H2,24,26).
What are the key properties of tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate?
tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 155168200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).