[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone

C18H25NO3S — CID 97152789

IUPAC[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCS(=O)(=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-18(2)13-19(12-16(18)14-6-4-3-5-7-14)17(20)15-8-10-23(21,22)11-9-15/h3-7,15-16H,8-13H2,1-2H3/t16-/m1/s1
InChIKeyBXRVNKVQIFZDDX-MRXNPFEDSA-N
MW335.47 g/mol
LogP2.46
Rot. Bonds2

About [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone

[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 97152789) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID97152789
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCS(=O)(=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-18(2)13-19(12-16(18)14-6-4-3-5-7-14)17(20)15-8-10-23(21,22)11-9-15/h3-7,15-16H,8-13H2,1-2H3/t16-/m1/s1
InChIKeyBXRVNKVQIFZDDX-MRXNPFEDSA-N
XLogP2.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 97152789) is [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone is CC1(C)CN(C(=O)C2CCS(=O)(=O)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is BXRVNKVQIFZDDX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2)13-19(12-16(18)14-6-4-3-5-7-14)17(20)15-8-10-23(21,22)11-9-15/h3-7,15-16H,8-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 335.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 97152789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).