1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone

C17H23NO — CID 167540854

IUPAC1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
SMILESC[C@@H]1CN[C@H](C(=O)C[C@@H]2CCCc3ccccc32)C1
InChIInChI=1S/C17H23NO/c1-12-9-16(18-11-12)17(19)10-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14,16,18H,4,6-7,9-11H2,1H3/t12-,14-,16-/m0/s1
InChIKeyZPOCJFPBFYKWFF-NOLJZWGESA-N
MW257.38 g/mol
LogP3.06
Rot. Bonds3

About 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone

1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone (PubChem CID 167540854) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
PubChem CID167540854
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
SMILESC[C@@H]1CN[C@H](C(=O)C[C@@H]2CCCc3ccccc32)C1
InChIInChI=1S/C17H23NO/c1-12-9-16(18-11-12)17(19)10-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14,16,18H,4,6-7,9-11H2,1H3/t12-,14-,16-/m0/s1
InChIKeyZPOCJFPBFYKWFF-NOLJZWGESA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(ethylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
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methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetate
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3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
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3-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)hexan-2-one
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1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone (CID 167540854) is 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone is C[C@@H]1CN[C@H](C(=O)C[C@@H]2CCCc3ccccc32)C1.
What is the InChIKey of 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?
The InChIKey is ZPOCJFPBFYKWFF-NOLJZWGESA-N. The full InChI is InChI=1S/C17H23NO/c1-12-9-16(18-11-12)17(19)10-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,8,12,14,16,18H,4,6-7,9-11H2,1H3/t12-,14-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?
1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone has a molecular weight of 257.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-methylpyrrolidin-2-yl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone is sourced from PubChem (CID 167540854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).