1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one

C14H18N2O3 — CID 54568412

IUPAC1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2cnccc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C14H18N2O3/c1-14(2)13(18)12(16-7-3-4-11(16)17)9-5-6-15-8-10(9)19-14/h5-6,8,12-13,18H,3-4,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyZVMJLFIGCUEPHQ-QWHCGFSZSA-N
MW262.31 g/mol
LogP1.28
Rot. Bonds1

About 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one

1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one (PubChem CID 54568412) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one
PubChem CID54568412
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2cnccc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C14H18N2O3/c1-14(2)13(18)12(16-7-3-4-11(16)17)9-5-6-15-8-10(9)19-14/h5-6,8,12-13,18H,3-4,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyZVMJLFIGCUEPHQ-QWHCGFSZSA-N
XLogP1.28
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one (CID 54568412) is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one is CC1(C)Oc2cnccc2[C@H](N2CCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one?
The InChIKey is ZVMJLFIGCUEPHQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2)13(18)12(16-7-3-4-11(16)17)9-5-6-15-8-10(9)19-14/h5-6,8,12-13,18H,3-4,7H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one?
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 54568412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).