2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one

C17H19NO4 — CID 97122988

IUPAC2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
SMILESCC1(C)CN(C(=O)c2cc(=O)c3ccccc3o2)C[C@@]1(C)O
InChIInChI=1S/C17H19NO4/c1-16(2)9-18(10-17(16,3)21)15(20)14-8-12(19)11-6-4-5-7-13(11)22-14/h4-8,21H,9-10H2,1-3H3/t17-/m1/s1
InChIKeyILCCIFKCHMJVKV-QGZVFWFLSA-N
MW301.34 g/mol
LogP2.03
Rot. Bonds1

About 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one

2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one (PubChem CID 97122988) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
PubChem CID97122988
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
SMILESCC1(C)CN(C(=O)c2cc(=O)c3ccccc3o2)C[C@@]1(C)O
InChIInChI=1S/C17H19NO4/c1-16(2)9-18(10-17(16,3)21)15(20)14-8-12(19)11-6-4-5-7-13(11)22-14/h4-8,21H,9-10H2,1-3H3/t17-/m1/s1
InChIKeyILCCIFKCHMJVKV-QGZVFWFLSA-N
XLogP2.03
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 56753711
2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
CID 133131947
2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 124949038
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one
CID 96512747
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]chromen-4-one
CID 9081959
2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one
CID 121191939
2-(3-pyridin-2-yloxyazetidine-1-carbonyl)chromen-4-one
CID 122247215

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one (CID 97122988) is 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one is CC1(C)CN(C(=O)c2cc(=O)c3ccccc3o2)C[C@@]1(C)O.
What is the InChIKey of 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one?
The InChIKey is ILCCIFKCHMJVKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19NO4/c1-16(2)9-18(10-17(16,3)21)15(20)14-8-12(19)11-6-4-5-7-13(11)22-14/h4-8,21H,9-10H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one?
2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one has a molecular weight of 301.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 97122988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).