tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C16H24F3NO3 — CID 122134630

IUPACtert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C16H24F3NO3/c1-9(10-5-6-10)13(21)20-7-11(12(8-20)16(17,18)19)14(22)23-15(2,3)4/h9-12H,5-8H2,1-4H3/t9?,11-,12-/m1/s1
InChIKeyJZARNYQCYDINFB-JZXPMDSESA-N
MW335.37 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 122134630) has the molecular formula C16H24F3NO3 and a molecular weight of 335.37 g/mol. Its IUPAC name is tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID122134630
Molecular FormulaC16H24F3NO3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Nametert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C16H24F3NO3/c1-9(10-5-6-10)13(21)20-7-11(12(8-20)16(17,18)19)14(22)23-15(2,3)4/h9-12H,5-8H2,1-4H3/t9?,11-,12-/m1/s1
InChIKeyJZARNYQCYDINFB-JZXPMDSESA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 126819014
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(3R,4R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368050
(3S,4S)-1-[2-(cyclopentanecarbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951840
(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951330
(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 122134630) is tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate is CC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is JZARNYQCYDINFB-JZXPMDSESA-N. The full InChI is InChI=1S/C16H24F3NO3/c1-9(10-5-6-10)13(21)20-7-11(12(8-20)16(17,18)19)14(22)23-15(2,3)4/h9-12H,5-8H2,1-4H3/t9?,11-,12-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 335.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 122134630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).