(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone

C19H20N2O3 — CID 41119455

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Nc1ccc2c(c1)OCO2)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H20N2O3/c22-19(21-10-4-5-11-21)18(14-6-2-1-3-7-14)20-15-8-9-16-17(12-15)24-13-23-16/h1-3,6-9,12,18,20H,4-5,10-11,13H2/t18-/m0/s1
InChIKeyCQTYYGXBWCOZMA-SFHVURJKSA-N
MW324.38 g/mol
LogP3.19
Rot. Bonds4

About (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 41119455) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID41119455
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Nc1ccc2c(c1)OCO2)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H20N2O3/c22-19(21-10-4-5-11-21)18(14-6-2-1-3-7-14)20-15-8-9-16-17(12-15)24-13-23-16/h1-3,6-9,12,18,20H,4-5,10-11,13H2/t18-/m0/s1
InChIKeyCQTYYGXBWCOZMA-SFHVURJKSA-N
XLogP3.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]amino]benzamide
CID 94819637
2-chloro-4-[[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]amino]benzamide
CID 34296118
(2R)-2-(2,3-dihydro-1H-inden-5-ylamino)-1-morpholin-4-yl-2-phenylethanone
CID 9296614
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 8934021
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
N-[4-[[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]amino]phenyl]methanesulfonamide
CID 31268510
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
2,2-dimethyl-N-[4-[(2-oxo-1-phenyl-2-piperidin-1-ylethyl)amino]phenyl]propanamide
CID 18269468
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-phenyl-1-piperidin-1-ylethanone
CID 47013128
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 40791076
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-phenylacetamide
CID 78807692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone (CID 41119455) is (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone is O=C([C@@H](Nc1ccc2c(c1)OCO2)c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is CQTYYGXBWCOZMA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(21-10-4-5-11-21)18(14-6-2-1-3-7-14)20-15-8-9-16-17(12-15)24-13-23-16/h1-3,6-9,12,18,20H,4-5,10-11,13H2/t18-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 324.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 41119455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).