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

C21H19NO3 — CID 95596933

IUPAC3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESCc1ccccc1[C@@H]1CCN(C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C21H19NO3/c1-14-6-2-4-8-17(14)16-10-11-22(13-16)20(23)18-12-15-7-3-5-9-19(15)25-21(18)24/h2-9,12,16H,10-11,13H2,1H3/t16-/m1/s1
InChIKeyYTLCELOFRBAUKG-MRXNPFEDSA-N
MW333.39 g/mol
LogP3.73
Rot. Bonds2

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

3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 95596933) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID95596933
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESCc1ccccc1[C@@H]1CCN(C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C21H19NO3/c1-14-6-2-4-8-17(14)16-10-11-22(13-16)20(23)18-12-15-7-3-5-9-19(15)25-21(18)24/h2-9,12,16H,10-11,13H2,1H3/t16-/m1/s1
InChIKeyYTLCELOFRBAUKG-MRXNPFEDSA-N
XLogP3.73
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
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-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-[3-(1-aminoethyl)piperidine-1-carbonyl]chromen-2-one;hydrochloride
CID 119594343
3-(2-phenylmorpholine-4-carbonyl)chromen-2-one
CID 16894693
3-(2-benzylmorpholine-4-carbonyl)chromen-2-one
CID 110740953
3-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)chromen-2-one;hydrochloride
CID 119999362
(3R)-N-cyclopropyl-1-(2-oxochromene-3-carbonyl)piperidine-3-carboxamide
CID 94352979
3-[1-(2-oxochromene-3-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159764
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
1,6-dimethyl-4-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]oxypyridin-2-one
CID 86265656

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one (CID 95596933) is 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one is Cc1ccccc1[C@@H]1CCN(C(=O)c2cc3ccccc3oc2=O)C1.
What is the InChIKey of 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is YTLCELOFRBAUKG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-6-2-4-8-17(14)16-10-11-22(13-16)20(23)18-12-15-7-3-5-9-19(15)25-21(18)24/h2-9,12,16H,10-11,13H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one?
3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 95596933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).