[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone

C14H23NO4S — CID 70769411

IUPAC[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C[C@@]1(O)C1CC1
InChIInChI=1S/C14H23NO4S/c1-10-8-15(9-14(10,17)12-2-3-12)13(16)11-4-6-20(18,19)7-5-11/h10-12,17H,2-9H2,1H3/t10-,14+/m1/s1
InChIKeyZTTGVLAUISUVNX-YGRLFVJLSA-N
MW301.41 g/mol
LogP0.43
Rot. Bonds2

About [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone

[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 70769411) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID70769411
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C[C@@]1(O)C1CC1
InChIInChI=1S/C14H23NO4S/c1-10-8-15(9-14(10,17)12-2-3-12)13(16)11-4-6-20(18,19)7-5-11/h10-12,17H,2-9H2,1H3/t10-,14+/m1/s1
InChIKeyZTTGVLAUISUVNX-YGRLFVJLSA-N
XLogP0.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 70769411) is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone is C[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C[C@@]1(O)C1CC1.
What is the InChIKey of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is ZTTGVLAUISUVNX-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10-8-15(9-14(10,17)12-2-3-12)13(16)11-4-6-20(18,19)7-5-11/h10-12,17H,2-9H2,1H3/t10-,14+/m1/s1.
What are the key properties of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 301.41 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 70769411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).