(1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one

C19H25FN4O4S — CID 58758877

IUPAC(1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@H]2C[C@@H]1CN2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H25FN4O4S/c1-12-4-3-7-22(12)18(25)16(21)11-23-14-9-17(19(23)26)24(10-14)29(27,28)15-6-2-5-13(20)8-15/h2,5-6,8,12,14,16-17H,3-4,7,9-11,21H2,1H3/t12-,14-,16+,17-/m1/s1
InChIKeyXFZMEDULMMXNSG-QIJZBDPFSA-N
MW424.50 g/mol
LogP0.14
Rot. Bonds5

About (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one

(1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 58758877) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID58758877
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name(1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@H]2C[C@@H]1CN2S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H25FN4O4S/c1-12-4-3-7-22(12)18(25)16(21)11-23-14-9-17(19(23)26)24(10-14)29(27,28)15-6-2-5-13(20)8-15/h2,5-6,8,12,14,16-17H,3-4,7,9-11,21H2,1H3/t12-,14-,16+,17-/m1/s1
InChIKeyXFZMEDULMMXNSG-QIJZBDPFSA-N
XLogP0.14
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 11978097
(2S)-1-[(2S)-2-amino-3-[(1S,4S)-5-(3-fluorophenyl)sulfonyl-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 68506203
1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70320692
(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 11977760
3-[1-[(1S)-5-[2-amino-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 143318620
(2S)-1-[(2S)-2-amino-3-[(1S,4S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70643126
(2R,4S)-1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 124573846
1-(3-fluorophenyl)sulfonyl-2-methylpiperidin-4-amine
CID 113284452
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 143319448
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
(2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253162

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 58758877) is (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one is C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@H]2C[C@@H]1CN2S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is XFZMEDULMMXNSG-QIJZBDPFSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-12-4-3-7-22(12)18(25)16(21)11-23-14-9-17(19(23)26)24(10-14)29(27,28)15-6-2-5-13(20)8-15/h2,5-6,8,12,14,16-17H,3-4,7,9-11,21H2,1H3/t12-,14-,16+,17-/m1/s1.
What are the key properties of (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 424.50 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-[(2S)-2-amino-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-5-(3-fluorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 58758877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).