4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C17H27F3N2O2 — CID 102557379

IUPAC4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)C1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H27F3N2O2/c1-16(2,3)13-5-4-7-21(8-6-13)15(24)12-9-14(23)22(10-12)11-17(18,19)20/h12-13H,4-11H2,1-3H3
InChIKeyFIOIDBCNIXAOCV-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.07
Rot. Bonds2

About 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 102557379) has the molecular formula C17H27F3N2O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID102557379
Molecular FormulaC17H27F3N2O2
Molecular Weight348.41 g/mol
Exact Mass348.20
IUPAC Name4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)C1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H27F3N2O2/c1-16(2,3)13-5-4-7-21(8-6-13)15(24)12-9-14(23)22(10-12)11-17(18,19)20/h12-13H,4-11H2,1-3H3
InChIKeyFIOIDBCNIXAOCV-UHFFFAOYSA-N
XLogP3.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Tert-butylazepane-1-carbonyl)-1-ethylpyrrolidin-2-one
CID 102557380
4-(4-Propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56800472
(4-Methylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 63722045
(4-Ethylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 64353997
(4-Propylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 64354205
(4-Propan-2-ylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 64357101
(4R)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 94878389
(4R)-4-[(4S)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95592905
(4S)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95592906
(4S)-4-[(4S)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95592907
(4R)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808598
(4R)-4-[(4S)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808599

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 102557379) is 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC(C)(C)C1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is FIOIDBCNIXAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2O2/c1-16(2,3)13-5-4-7-21(8-6-13)15(24)12-9-14(23)22(10-12)11-17(18,19)20/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 348.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 102557379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).