(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C17H27F3N2O2 — CID 99808600

IUPAC(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)[C@@H]1CCCN(C(=O)[C@H]2CC(=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/t12-,13+/m0/s1
InChIKeyFIOIDBCNIXAOCV-QWHCGFSZSA-N
MW348.41 g/mol
LogP3.07
Rot. Bonds2

About (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 99808600) has the molecular formula C17H27F3N2O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID99808600
Molecular FormulaC17H27F3N2O2
Molecular Weight348.41 g/mol
Exact Mass348.20
IUPAC Name(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)[C@@H]1CCCN(C(=O)[C@H]2CC(=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/t12-,13+/m0/s1
InChIKeyFIOIDBCNIXAOCV-QWHCGFSZSA-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

Analyze (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 94878389
(4S)-4-[(3S)-3-(methoxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96534782
(4S)-4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124698826
4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 119403234
3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124700202
(4S)-4-[(2R)-2-tert-butylmorpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129358208
(4R)-4-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95606236
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 62897940
(4S)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 52693151
5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 122118625
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
CID 66083143
(4S)-4-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95346391

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 99808600) is (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC(C)(C)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)CC1.
What is the InChIKey of (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is FIOIDBCNIXAOCV-QWHCGFSZSA-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/t12-,13+/m0/s1.
What are the key properties of (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(4S)-4-[(4R)-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 (4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 99808600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).