2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one

C19H22N2O4 — CID 124949038

IUPAC2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H22N2O4/c22-15-11-17(25-16-6-2-1-5-14(15)16)18(23)21-10-7-19(24,13-21)12-20-8-3-4-9-20/h1-2,5-6,11,24H,3-4,7-10,12-13H2/t19-/m0/s1
InChIKeyCRDMKYKCQYQNGD-IBGZPJMESA-N
MW342.39 g/mol
LogP1.47
Rot. Bonds3

About 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one

2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one (PubChem CID 124949038) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
PubChem CID124949038
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H22N2O4/c22-15-11-17(25-16-6-2-1-5-14(15)16)18(23)21-10-7-19(24,13-21)12-20-8-3-4-9-20/h1-2,5-6,11,24H,3-4,7-10,12-13H2/t19-/m0/s1
InChIKeyCRDMKYKCQYQNGD-IBGZPJMESA-N
XLogP1.47
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
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2-(thiomorpholine-4-carbonyl)chromen-4-one
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[3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
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2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
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2-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-4-one
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[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
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[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124990157
(2R)-6-(4-oxochromene-2-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26279470
2-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl]chromen-4-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one (CID 124949038) is 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CC[C@](O)(CN2CCCC2)C1.
What is the InChIKey of 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The InChIKey is CRDMKYKCQYQNGD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N2O4/c22-15-11-17(25-16-6-2-1-5-14(15)16)18(23)21-10-7-19(24,13-21)12-20-8-3-4-9-20/h1-2,5-6,11,24H,3-4,7-10,12-13H2/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one has a molecular weight of 342.39 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 124949038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).