1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C17H23NO3 — CID 54512297

IUPAC1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCCc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C17H23NO3/c1-4-11-7-8-13-12(10-11)15(16(20)17(2,3)21-13)18-9-5-6-14(18)19/h7-8,10,15-16,20H,4-6,9H2,1-3H3/t15-,16+/m0/s1
InChIKeyYJZGKRDGALOTPO-JKSUJKDBSA-N
MW289.38 g/mol
LogP2.44
Rot. Bonds2

About 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 54512297) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID54512297
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCCc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C17H23NO3/c1-4-11-7-8-13-12(10-11)15(16(20)17(2,3)21-13)18-9-5-6-14(18)19/h7-8,10,15-16,20H,4-6,9H2,1-3H3/t15-,16+/m0/s1
InChIKeyYJZGKRDGALOTPO-JKSUJKDBSA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 54512297) is 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CCc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is YJZGKRDGALOTPO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-11-7-8-13-12(10-11)15(16(20)17(2,3)21-13)18-9-5-6-14(18)19/h7-8,10,15-16,20H,4-6,9H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 289.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 54512297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).