(2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one

C19H22N2O3 — CID 95139796

IUPAC(2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
SMILESCC(=O)c1cccc(O[C@@H](C)C(=O)N2CCn3cccc3[C@@H]2C)c1
InChIInChI=1S/C19H22N2O3/c1-13-18-8-5-9-20(18)10-11-21(13)19(23)15(3)24-17-7-4-6-16(12-17)14(2)22/h4-9,12-13,15H,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyGVVCCIWAFIPMQC-ZFWWWQNUSA-N
MW326.40 g/mol
LogP3.06
Rot. Bonds4

About (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one

(2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one (PubChem CID 95139796) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
PubChem CID95139796
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
SMILESCC(=O)c1cccc(O[C@@H](C)C(=O)N2CCn3cccc3[C@@H]2C)c1
InChIInChI=1S/C19H22N2O3/c1-13-18-8-5-9-20(18)10-11-21(13)19(23)15(3)24-17-7-4-6-16(12-17)14(2)22/h4-9,12-13,15H,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyGVVCCIWAFIPMQC-ZFWWWQNUSA-N
XLogP3.06
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119631303
2-(3-acetylphenoxy)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 122151886
2-(3-acetylphenoxy)-1-[2-(aminomethyl)piperidin-1-yl]propan-1-one
CID 119466539
2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119213044
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120817481
(2R)-2-(3-acetylphenoxy)-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]propan-1-one
CID 95040653
2-(3-acetylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622024
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
cis-(1R,3S)-3-[2-(3-acetylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678358
2-(3-acetylphenoxy)-1-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 119661893
(2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 94654435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one (CID 95139796) is (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one is CC(=O)c1cccc(O[C@@H](C)C(=O)N2CCn3cccc3[C@@H]2C)c1.
What is the InChIKey of (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
The InChIKey is GVVCCIWAFIPMQC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-18-8-5-9-20(18)10-11-21(13)19(23)15(3)24-17-7-4-6-16(12-17)14(2)22/h4-9,12-13,15H,10-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
(2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one has a molecular weight of 326.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetylphenoxy)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one is sourced from PubChem (CID 95139796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).