tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate

C23H31F3N2O3 — CID 58646901

IUPACtert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(C(=O)c2ccccc2C(F)(F)F)C2CCCCC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-22(2,3)31-21(30)27-14-13-17(15-27)28(16-9-5-4-6-10-16)20(29)18-11-7-8-12-19(18)23(24,25)26/h7-8,11-12,16-17H,4-6,9-10,13-15H2,1-3H3/t17-/m0/s1
InChIKeyXERYXJXBHQBOHL-KRWDZBQOSA-N
MW440.51 g/mol
LogP5.49
Rot. Bonds3

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

tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58646901) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID58646901
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nametert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(C(=O)c2ccccc2C(F)(F)F)C2CCCCC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-22(2,3)31-21(30)27-14-13-17(15-27)28(16-9-5-4-6-10-16)20(29)18-11-7-8-12-19(18)23(24,25)26/h7-8,11-12,16-17H,4-6,9-10,13-15H2,1-3H3/t17-/m0/s1
InChIKeyXERYXJXBHQBOHL-KRWDZBQOSA-N
XLogP5.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
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tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
N-cycloheptyl-N-methyl-2-(trifluoromethyl)benzamide
CID 55469731
tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 69146048
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 58646901) is tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N(C(=O)c2ccccc2C(F)(F)F)C2CCCCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XERYXJXBHQBOHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-22(2,3)31-21(30)27-14-13-17(15-27)28(16-9-5-4-6-10-16)20(29)18-11-7-8-12-19(18)23(24,25)26/h7-8,11-12,16-17H,4-6,9-10,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58646901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).