[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C17H26F3N3O4 — CID 70290394

IUPAC[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1(C(F)(F)F)CCC1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C17H26F3N3O4/c1-15(2,3)11(13(25)23-9-4-6-10(23)12(21)24)22-14(26)27-16(7-5-8-16)17(18,19)20/h10-11H,4-9H2,1-3H3,(H2,21,24)(H,22,26)/t10-,11+/m0/s1
InChIKeyVDWQVTNHKJPZRA-WDEREUQCSA-N
MW393.41 g/mol
LogP2.09
Rot. Bonds4

About [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70290394) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID70290394
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Name[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1(C(F)(F)F)CCC1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C17H26F3N3O4/c1-15(2,3)11(13(25)23-9-4-6-10(23)12(21)24)22-14(26)27-16(7-5-8-16)17(18,19)20/h10-11H,4-9H2,1-3H3,(H2,21,24)(H,22,26)/t10-,11+/m0/s1
InChIKeyVDWQVTNHKJPZRA-WDEREUQCSA-N
XLogP2.09
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146985093
1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143786485
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 171786443
1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143977720

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70290394) is [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OC1(C(F)(F)F)CCC1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VDWQVTNHKJPZRA-WDEREUQCSA-N. The full InChI is InChI=1S/C17H26F3N3O4/c1-15(2,3)11(13(25)23-9-4-6-10(23)12(21)24)22-14(26)27-16(7-5-8-16)17(18,19)20/h10-11H,4-9H2,1-3H3,(H2,21,24)(H,22,26)/t10-,11+/m0/s1.
What are the key properties of [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 393.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70290394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).