(4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C17H18ClF3N2O3 — CID 97350927

IUPAC(4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c2cccc(Cl)c2O1
InChIInChI=1S/C17H18ClF3N2O3/c1-2-11-8-23(13-5-3-4-12(18)15(13)26-11)16(25)10-6-14(24)22(7-10)9-17(19,20)21/h3-5,10-11H,2,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyIZRROPTUJFHOMR-WDEREUQCSA-N
MW390.79 g/mol
LogP3.25
Rot. Bonds3

About (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 97350927) has the molecular formula C17H18ClF3N2O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID97350927
Molecular FormulaC17H18ClF3N2O3
Molecular Weight390.79 g/mol
Exact Mass390.10
IUPAC Name(4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c2cccc(Cl)c2O1
InChIInChI=1S/C17H18ClF3N2O3/c1-2-11-8-23(13-5-3-4-12(18)15(13)26-11)16(25)10-6-14(24)22(7-10)9-17(19,20)21/h3-5,10-11H,2,6-9H2,1H3/t10-,11+/m0/s1
InChIKeyIZRROPTUJFHOMR-WDEREUQCSA-N
XLogP3.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 125130244
[(2S)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 97351520
N-(5-chloro-2-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956776
(4R)-4-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124504954
(4S)-4-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124504956
N-[2-(ethylaminomethyl)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 119440503
(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
(3S)-5-oxo-N-(2-phenylpropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130133
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 120747956
[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 124726444
(3R)-N-ethyl-5-oxo-N-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 129370499

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 97350927) is (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c2cccc(Cl)c2O1.
What is the InChIKey of (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is IZRROPTUJFHOMR-WDEREUQCSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3/c1-2-11-8-23(13-5-3-4-12(18)15(13)26-11)16(25)10-6-14(24)22(7-10)9-17(19,20)21/h3-5,10-11H,2,6-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 390.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 97350927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).