tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C17H21F3N2O4 — CID 156743217

IUPACtert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C17H21F3N2O4/c1-16(2,3)26-15(24)22-8-7-11(10-22)14(23)21-12-5-4-6-13(9-12)25-17(18,19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyUGPGLQRGMPBCTP-LLVKDONJSA-N
MW374.36 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 156743217) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID156743217
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Nametert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C17H21F3N2O4/c1-16(2,3)26-15(24)22-8-7-11(10-22)14(23)21-12-5-4-6-13(9-12)25-17(18,19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyUGPGLQRGMPBCTP-LLVKDONJSA-N
XLogP3.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
(3S)-1-(2-methylpropanoyl)-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 51937786
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
1-ethylsulfonyl-N-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 38267925
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
CID 90406004
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
tert-butyl 4-[[2-[4-(trifluoromethoxy)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952444
tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 38476608
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 156743217) is tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UGPGLQRGMPBCTP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-16(2,3)26-15(24)22-8-7-11(10-22)14(23)21-12-5-4-6-13(9-12)25-17(18,19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,21,23)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156743217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).