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

C16H22F3N3O2 — CID 141496913

IUPACtert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)21-11-6-7-22(9-11)13-5-4-10(20)8-12(13)16(17,18)19/h4-5,8,11H,6-7,9,20H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyFMORGXPCMTWLCN-LLVKDONJSA-N
MW345.37 g/mol
LogP3.39
Rot. Bonds2

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

tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 141496913) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID141496913
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)21-11-6-7-22(9-11)13-5-4-10(20)8-12(13)16(17,18)19/h4-5,8,11H,6-7,9,20H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyFMORGXPCMTWLCN-LLVKDONJSA-N
XLogP3.39
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 145278901
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (CID 141496913) is tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(N)cc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is FMORGXPCMTWLCN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)21-11-6-7-22(9-11)13-5-4-10(20)8-12(13)16(17,18)19/h4-5,8,11H,6-7,9,20H2,1-3H3,(H,21,23)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 345.37 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 141496913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).