tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

C17H27F3N2O4 — CID 90063241

IUPACtert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C17H27F3N2O4/c1-15(2,3)26-14(24)22-9-5-7-12(22)13(23)21-11-6-4-8-16(25,10-11)17(18,19)20/h11-12,25H,4-10H2,1-3H3,(H,21,23)/t11?,12-,16?/m0/s1
InChIKeyAHVCSZIXIJPKEJ-BGMSHATGSA-N
MW380.41 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90063241) has the molecular formula C17H27F3N2O4 and a molecular weight of 380.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90063241
Molecular FormulaC17H27F3N2O4
Molecular Weight380.41 g/mol
Exact Mass380.19
IUPAC Nametert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C17H27F3N2O4/c1-15(2,3)26-14(24)22-9-5-7-12(22)13(23)21-11-6-4-8-16(25,10-11)17(18,19)20/h11-12,25H,4-10H2,1-3H3,(H,21,23)/t11?,12-,16?/m0/s1
InChIKeyAHVCSZIXIJPKEJ-BGMSHATGSA-N
XLogP2.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90063241) is tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC1CCCC(O)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AHVCSZIXIJPKEJ-BGMSHATGSA-N. The full InChI is InChI=1S/C17H27F3N2O4/c1-15(2,3)26-14(24)22-9-5-7-12(22)13(23)21-11-6-4-8-16(25,10-11)17(18,19)20/h11-12,25H,4-10H2,1-3H3,(H,21,23)/t11?,12-,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90063241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).