3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one

C15H18NO4+ — CID 57229497

IUPAC3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one
SMILESCC1(C)Oc2ccccc2[C@H](C2CC[N+](=O)C2=O)[C@H]1O
InChIInChI=1S/C15H18NO4/c1-15(2)13(17)12(10-7-8-16(19)14(10)18)9-5-3-4-6-11(9)20-15/h3-6,10,12-13,17H,7-8H2,1-2H3/q+1/t10?,12-,13-/m1/s1
InChIKeyDTQHMQKFIRSSBE-SKVSWLLESA-N
MW276.31 g/mol
LogP1.63
Rot. Bonds1

About 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one

3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one (PubChem CID 57229497) has the molecular formula C15H18NO4+ and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one
PubChem CID57229497
Molecular FormulaC15H18NO4+
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one
SMILESCC1(C)Oc2ccccc2[C@H](C2CC[N+](=O)C2=O)[C@H]1O
InChIInChI=1S/C15H18NO4/c1-15(2)13(17)12(10-7-8-16(19)14(10)18)9-5-3-4-6-11(9)20-15/h3-6,10,12-13,17H,7-8H2,1-2H3/q+1/t10?,12-,13-/m1/s1
InChIKeyDTQHMQKFIRSSBE-SKVSWLLESA-N
XLogP1.63
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one?
The IUPAC name of 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one (CID 57229497) is 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one.
What is the SMILES notation for 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one?
The canonical SMILES for 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one is CC1(C)Oc2ccccc2[C@H](C2CC[N+](=O)C2=O)[C@H]1O.
What is the InChIKey of 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one?
The InChIKey is DTQHMQKFIRSSBE-SKVSWLLESA-N. The full InChI is InChI=1S/C15H18NO4/c1-15(2)13(17)12(10-7-8-16(19)14(10)18)9-5-3-4-6-11(9)20-15/h3-6,10,12-13,17H,7-8H2,1-2H3/q+1/t10?,12-,13-/m1/s1.
What are the key properties of 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one?
3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one has a molecular weight of 276.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-oxopyrrolidin-1-ium-2-one is sourced from PubChem (CID 57229497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).