tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C16H21F3N2O2 — CID 45074251

IUPACtert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-8-12(13(20)9-21)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13H,8-9,20H2,1-3H3
InChIKeyJYMRSBOSUAWSCP-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 45074251) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID45074251
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-8-12(13(20)9-21)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13H,8-9,20H2,1-3H3
InChIKeyJYMRSBOSUAWSCP-UHFFFAOYSA-N
XLogP3.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
(2-Isopropyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578371
(S)-Pyrrolidin-3-yl-(2-trifluoromethyl-benzyl)-carbamic acid ethyl ester
CID 44578372
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797044
rac-tert-butyl (3R,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
CID 17749745
tert-butyl N-(2-amino-3-phenylpropyl)-N-methylcarbamate
CID 57826542
tert-Butyl 3-((4-(trifluoromethyl)benzyl)amino)azetidine-1-carboxylate
CID 103645810
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 3575823
t-Butyl4-(2-amino-1-(4-(trifluoromethyl)phenyl)ethyl)piperazine carboxylate
CID 3816361
(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 10286119
tert-butyl N-{[4-(pyrrolidin-3-yl)phenyl]methyl}carbamate
CID 19959052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 45074251) is tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is JYMRSBOSUAWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-8-12(13(20)9-21)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13H,8-9,20H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 45074251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).