1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

C14H25NOS — CID 107034811

IUPAC1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESCC(C)(C)C1CCN(C(=O)CC2(CS)CC2)C1
InChIInChI=1S/C14H25NOS/c1-13(2,3)11-4-7-15(9-11)12(16)8-14(10-17)5-6-14/h11,17H,4-10H2,1-3H3
InChIKeyJHOMNPUGIJOIKL-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (PubChem CID 107034811) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
PubChem CID107034811
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESCC(C)(C)C1CCN(C(=O)CC2(CS)CC2)C1
InChIInChI=1S/C14H25NOS/c1-13(2,3)11-4-7-15(9-11)12(16)8-14(10-17)5-6-14/h11,17H,4-10H2,1-3H3
InChIKeyJHOMNPUGIJOIKL-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (CID 107034811) is 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is CC(C)(C)C1CCN(C(=O)CC2(CS)CC2)C1.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The InChIKey is JHOMNPUGIJOIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-13(2,3)11-4-7-15(9-11)12(16)8-14(10-17)5-6-14/h11,17H,4-10H2,1-3H3.
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone has a molecular weight of 255.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 107034811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).