1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one

C23H29NO3S — CID 97417143

IUPAC1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
SMILESCC(C)(C)S(=O)(=O)[C@@H]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H29NO3S/c1-23(2,3)28(26,27)20-14-15-24(17-20)22(25)16-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20-/m1/s1
InChIKeyHDMFGCLMBNXPDJ-HXUWFJFHSA-N
MW399.56 g/mol
LogP4.02
Rot. Bonds5

About 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one

1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 97417143) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID97417143
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
SMILESCC(C)(C)S(=O)(=O)[C@@H]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H29NO3S/c1-23(2,3)28(26,27)20-14-15-24(17-20)22(25)16-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20-/m1/s1
InChIKeyHDMFGCLMBNXPDJ-HXUWFJFHSA-N
XLogP4.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 90587776
1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone
CID 71805978
1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-indol-1-ylethanone
CID 71805982
1-[4-(methylamino)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 119563055
1-(4-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one
CID 28804060
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 97427288
1-(3-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119380726
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone
CID 97427285
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 97427256
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 97427224

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one (CID 97417143) is 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one is CC(C)(C)S(=O)(=O)[C@@H]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is HDMFGCLMBNXPDJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-23(2,3)28(26,27)20-14-15-24(17-20)22(25)16-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one?
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 399.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 97417143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).