3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one

C15H15NO4 — CID 62372877

IUPAC3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(CO)C1
InChIInChI=1S/C15H15NO4/c17-9-10-5-6-16(8-10)14(18)12-7-11-3-1-2-4-13(11)20-15(12)19/h1-4,7,10,17H,5-6,8-9H2
InChIKeySHVFGGRLYLZDTK-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.25
Rot. Bonds2

About 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one

3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 62372877) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID62372877
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(CO)C1
InChIInChI=1S/C15H15NO4/c17-9-10-5-6-16(8-10)14(18)12-7-11-3-1-2-4-13(11)20-15(12)19/h1-4,7,10,17H,5-6,8-9H2
InChIKeySHVFGGRLYLZDTK-UHFFFAOYSA-N
XLogP1.25
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 95596933
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[1-(2-oxochromene-3-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159764
3-(2-benzylmorpholine-4-carbonyl)chromen-2-one
CID 110740953
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378
3-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)chromen-2-one;hydrochloride
CID 119999362
3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride
CID 119594343
3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 86264912
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one (CID 62372877) is 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is SHVFGGRLYLZDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-9-10-5-6-16(8-10)14(18)12-7-11-3-1-2-4-13(11)20-15(12)19/h1-4,7,10,17H,5-6,8-9H2.
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one?
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 273.29 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 62372877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).