tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate

C17H24F3N3O2 — CID 151294404

IUPACtert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-21-14-10-23(11-17(18,19)20)9-13(14)12-7-5-4-6-8-12/h4-8,13-14,21H,9-11H2,1-3H3,(H,22,24)/t13-,14+/m0/s1
InChIKeyOBCDFKVPODISGM-UONOGXRCSA-N
MW359.39 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate

tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate (PubChem CID 151294404) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate
PubChem CID151294404
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nametert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-21-14-10-23(11-17(18,19)20)9-13(14)12-7-5-4-6-8-12/h4-8,13-14,21H,9-11H2,1-3H3,(H,22,24)/t13-,14+/m0/s1
InChIKeyOBCDFKVPODISGM-UONOGXRCSA-N
XLogP3.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate (CID 151294404) is tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NN[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?
The InChIKey is OBCDFKVPODISGM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-21-14-10-23(11-17(18,19)20)9-13(14)12-7-5-4-6-8-12/h4-8,13-14,21H,9-11H2,1-3H3,(H,22,24)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?
tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate has a molecular weight of 359.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 151294404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).