tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

C17H20F3N3O2 — CID 67060444

IUPACtert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)23(15(24)25)13-6-7-22(10-13)14-5-4-12(17(18,19)20)8-11(14)9-21/h4-5,8,13H,6-7,10H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyLOBXJXAKKNLADY-ZDUSSCGKSA-N
MW355.36 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 67060444) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
PubChem CID67060444
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Nametert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)23(15(24)25)13-6-7-22(10-13)14-5-4-12(17(18,19)20)8-11(14)9-21/h4-5,8,13H,6-7,10H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyLOBXJXAKKNLADY-ZDUSSCGKSA-N
XLogP3.93
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid 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-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (CID 67060444) is tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(C(F)(F)F)cc2C#N)C1.
What is the InChIKey of tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is LOBXJXAKKNLADY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-16(2,3)23(15(24)25)13-6-7-22(10-13)14-5-4-12(17(18,19)20)8-11(14)9-21/h4-5,8,13H,6-7,10H2,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 355.36 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67060444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).