1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one

C17H21NO4 — CID 67909489

IUPAC1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)C2=O
InChIInChI=1S/C17H21NO4/c1-17(2)15(20)11-7-6-10(22-3)9-12(11)14(16(17)21)18-8-4-5-13(18)19/h6-7,9,14,16,21H,4-5,8H2,1-3H3/t14-,16+/m1/s1
InChIKeyDXWSFHCZPBAIFB-ZBFHGGJFSA-N
MW303.36 g/mol
LogP1.94
Rot. Bonds2

About 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one

1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one (PubChem CID 67909489) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
PubChem CID67909489
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)C2=O
InChIInChI=1S/C17H21NO4/c1-17(2)15(20)11-7-6-10(22-3)9-12(11)14(16(17)21)18-8-4-5-13(18)19/h6-7,9,14,16,21H,4-5,8H2,1-3H3/t14-,16+/m1/s1
InChIKeyDXWSFHCZPBAIFB-ZBFHGGJFSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[7-hydroxy-6,6-dimethyl-5-oxo-8-(2-oxopyrrolidin-1-yl)-7,8-dihydronaphthalen-2-yl]-N-methylacetamide
CID 19734609
1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one
CID 70382946
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18645896
2-hydroxy-3,3-dimethyl-1-(2-oxopiperidin-1-yl)-1,2-dihydroindene-5-carbonitrile
CID 14896398
1-(1-butyl-6-methoxy-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one
CID 11044863
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one
CID 129383938
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-(2,7-dimethoxy-9H-fluoren-9-yl)pyrrolidine
CID 71339308
(4R)-4-amino-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 124562773
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
1-[(2S)-2-(furan-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 135002891
1-[(2S,4S)-2-(furan-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 71577760

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one (CID 67909489) is 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one is COc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)C2=O.
What is the InChIKey of 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one?
The InChIKey is DXWSFHCZPBAIFB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2)15(20)11-7-6-10(22-3)9-12(11)14(16(17)21)18-8-4-5-13(18)19/h6-7,9,14,16,21H,4-5,8H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one?
1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 67909489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).