tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

C17H21F3N2O3 — CID 155277076

IUPACtert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21F3N2O3/c1-9-11(5-6-22(9)16(24)25-17(2,3)4)15(23)21-10-7-12(18)14(20)13(19)8-10/h7-9,11H,5-6H2,1-4H3,(H,21,23)/t9-,11-/m0/s1
InChIKeyXXYKTTZXNROHCC-ONGXEEELSA-N
MW358.36 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 155277076) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID155277076
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Nametert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21F3N2O3/c1-9-11(5-6-22(9)16(24)25-17(2,3)4)15(23)21-10-7-12(18)14(20)13(19)8-10/h7-9,11H,5-6H2,1-4H3,(H,21,23)/t9-,11-/m0/s1
InChIKeyXXYKTTZXNROHCC-ONGXEEELSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155717879
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 99790286
(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride
CID 162132491
3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782533
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
CID 90404337
tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate
CID 124728323
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 155277076) is tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is C[C@H]1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XXYKTTZXNROHCC-ONGXEEELSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-9-11(5-6-22(9)16(24)25-17(2,3)4)15(23)21-10-7-12(18)14(20)13(19)8-10/h7-9,11H,5-6H2,1-4H3,(H,21,23)/t9-,11-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155277076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).