1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C20H30N2O2 — CID 95290603

IUPAC1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C20H30N2O2/c1-3-21-14-4-6-18(21)19-7-5-15-22(19)20(23)13-10-16-8-11-17(24-2)12-9-16/h8-9,11-12,18-19H,3-7,10,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyNMTCEHCHIVTCRY-OALUTQOASA-N
MW330.47 g/mol
LogP3.10
Rot. Bonds6

About 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 95290603) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID95290603
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C20H30N2O2/c1-3-21-14-4-6-18(21)19-7-5-15-22(19)20(23)13-10-16-8-11-17(24-2)12-9-16/h8-9,11-12,18-19H,3-7,10,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyNMTCEHCHIVTCRY-OALUTQOASA-N
XLogP3.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
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2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
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1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
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1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
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3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 95290603) is 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CCc1ccc(OC)cc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is NMTCEHCHIVTCRY-OALUTQOASA-N. The full InChI is InChI=1S/C20H30N2O2/c1-3-21-14-4-6-18(21)19-7-5-15-22(19)20(23)13-10-16-8-11-17(24-2)12-9-16/h8-9,11-12,18-19H,3-7,10,13-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95290603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).