1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone

C13H17NO — CID 90396352

IUPAC1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@H]1NCC[C@H]1c1ccccc1C
InChIInChI=1S/C13H17NO/c1-9-5-3-4-6-11(9)12-7-8-14-13(12)10(2)15/h3-6,12-14H,7-8H2,1-2H3/t12-,13+/m0/s1
InChIKeyUEWFYYFRAHXDMD-QWHCGFSZSA-N
MW203.29 g/mol
LogP2.03
Rot. Bonds2

About 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone

1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone (PubChem CID 90396352) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone
PubChem CID90396352
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@H]1NCC[C@H]1c1ccccc1C
InChIInChI=1S/C13H17NO/c1-9-5-3-4-6-11(9)12-7-8-14-13(12)10(2)15/h3-6,12-14H,7-8H2,1-2H3/t12-,13+/m0/s1
InChIKeyUEWFYYFRAHXDMD-QWHCGFSZSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone (CID 90396352) is 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone is CC(=O)[C@H]1NCC[C@H]1c1ccccc1C.
What is the InChIKey of 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone?
The InChIKey is UEWFYYFRAHXDMD-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-5-3-4-6-11(9)12-7-8-14-13(12)10(2)15/h3-6,12-14H,7-8H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone?
1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone has a molecular weight of 203.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(2-methylphenyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 90396352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).