[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone

C20H22N2O2 — CID 120748454

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)C2CCOc3ccccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O2/c21-18-13-22(12-17(18)14-6-2-1-3-7-14)20(23)16-10-11-24-19-9-5-4-8-15(16)19/h1-9,16-18H,10-13,21H2/t16?,17-,18+/m0/s1
InChIKeyXSMAIFQWUCDKTF-UQJFVLDMSA-N
MW322.41 g/mol
LogP2.51
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone (PubChem CID 120748454) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
PubChem CID120748454
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)C2CCOc3ccccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O2/c21-18-13-22(12-17(18)14-6-2-1-3-7-14)20(23)16-10-11-24-19-9-5-4-8-15(16)19/h1-9,16-18H,10-13,21H2/t16?,17-,18+/m0/s1
InChIKeyXSMAIFQWUCDKTF-UQJFVLDMSA-N
XLogP2.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-methylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 103575894
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride
CID 120746728
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 81468969
2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116680981
1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118373
(3S)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81120261
(3R)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81127945
2-[(2S)-4-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133990
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 120747151
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 55228016
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone (CID 120748454) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone is N[C@@H]1CN(C(=O)C2CCOc3ccccc32)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
The InChIKey is XSMAIFQWUCDKTF-UQJFVLDMSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-18-13-22(12-17(18)14-6-2-1-3-7-14)20(23)16-10-11-24-19-9-5-4-8-15(16)19/h1-9,16-18H,10-13,21H2/t16?,17-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone has a molecular weight of 322.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone is sourced from PubChem (CID 120748454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).