1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

C19H27FN2O — CID 72902559

IUPAC1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCN(C)[C@H]1CN(C(=O)CCCc2ccc(F)cc2)C[C@@H]1C1CC1
InChIInChI=1S/C19H27FN2O/c1-21(2)18-13-22(12-17(18)15-8-9-15)19(23)5-3-4-14-6-10-16(20)11-7-14/h6-7,10-11,15,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyWMQYBEWGUWATOC-MSOLQXFVSA-N
MW318.44 g/mol
LogP2.95
Rot. Bonds6

About 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 72902559) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID72902559
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCN(C)[C@H]1CN(C(=O)CCCc2ccc(F)cc2)C[C@@H]1C1CC1
InChIInChI=1S/C19H27FN2O/c1-21(2)18-13-22(12-17(18)15-8-9-15)19(23)5-3-4-14-6-10-16(20)11-7-14/h6-7,10-11,15,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyWMQYBEWGUWATOC-MSOLQXFVSA-N
XLogP2.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one (CID 72902559) is 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one is CN(C)[C@H]1CN(C(=O)CCCc2ccc(F)cc2)C[C@@H]1C1CC1.
What is the InChIKey of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is WMQYBEWGUWATOC-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-21(2)18-13-22(12-17(18)15-8-9-15)19(23)5-3-4-14-6-10-16(20)11-7-14/h6-7,10-11,15,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 318.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 72902559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).