3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one

C21H20N2O3 — CID 95216159

IUPAC3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one
SMILESNC[C@H]1CCN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)C1
InChIInChI=1S/C21H20N2O3/c22-12-14-8-9-23(13-14)20(24)17-6-3-5-15(10-17)18-11-16-4-1-2-7-19(16)26-21(18)25/h1-7,10-11,14H,8-9,12-13,22H2/t14-/m1/s1
InChIKeyMKBMKASODYPAAN-CQSZACIVSA-N
MW348.40 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one

3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one (PubChem CID 95216159) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one
PubChem CID95216159
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one
SMILESNC[C@H]1CCN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)C1
InChIInChI=1S/C21H20N2O3/c22-12-14-8-9-23(13-14)20(24)17-6-3-5-15(10-17)18-11-16-4-1-2-7-19(16)26-21(18)25/h1-7,10-11,14H,8-9,12-13,22H2/t14-/m1/s1
InChIKeyMKBMKASODYPAAN-CQSZACIVSA-N
XLogP2.88
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.88
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-[3-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]chromen-2-one
CID 171914664
3-[3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]phenyl]chromen-2-one
CID 171385946
3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one
CID 171389799
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378
acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
CID 172897042
3-[3-(3-amino-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]chromen-2-one
CID 171910561
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
8-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 171907092
3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
CID 171908503
3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one
CID 171909101
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one?
The IUPAC name of 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one (CID 95216159) is 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one.
What is the SMILES notation for 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one?
The canonical SMILES for 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one is NC[C@H]1CCN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)C1.
What is the InChIKey of 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one?
The InChIKey is MKBMKASODYPAAN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N2O3/c22-12-14-8-9-23(13-14)20(24)17-6-3-5-15(10-17)18-11-16-4-1-2-7-19(16)26-21(18)25/h1-7,10-11,14H,8-9,12-13,22H2/t14-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one?
3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one is sourced from PubChem (CID 95216159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).