1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone

C14H25NO3S — CID 96522709

IUPAC1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCC[C@@H]1C[C@H](C)CN1C(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C14H25NO3S/c1-4-12-7-11(2)9-15(12)13(16)8-14(5-6-14)10-19(3,17)18/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyBDYDFQJITPHMHK-NWDGAFQWSA-N
MW287.42 g/mol
LogP1.85
Rot. Bonds5

About 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone

1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (PubChem CID 96522709) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
PubChem CID96522709
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCC[C@@H]1C[C@H](C)CN1C(=O)CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C14H25NO3S/c1-4-12-7-11(2)9-15(12)13(16)8-14(5-6-14)10-19(3,17)18/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyBDYDFQJITPHMHK-NWDGAFQWSA-N
XLogP1.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (CID 96522709) is 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is CC[C@@H]1C[C@H](C)CN1C(=O)CC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The InChIKey is BDYDFQJITPHMHK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-12-7-11(2)9-15(12)13(16)8-14(5-6-14)10-19(3,17)18/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone has a molecular weight of 287.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 96522709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).