(3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

C25H28Cl2FN3O4 — CID 66940729

IUPAC(3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)OCCC(N)=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28Cl2FN3O4/c1-25(2,16-10-17(26)12-18(27)11-16)23(33)30(3)21-14-31(24(34)35-9-8-22(29)32)13-20(21)15-4-6-19(28)7-5-15/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3,(H2,29,32)/t20-,21+/m0/s1
InChIKeyONPPKYWOWOOQBY-LEWJYISDSA-N
MW524.42 g/mol
LogP4.35
Rot. Bonds7

About (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

(3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66940729) has the molecular formula C25H28Cl2FN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66940729
Molecular FormulaC25H28Cl2FN3O4
Molecular Weight524.42 g/mol
Exact Mass523.14
IUPAC Name(3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)OCCC(N)=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28Cl2FN3O4/c1-25(2,16-10-17(26)12-18(27)11-16)23(33)30(3)21-14-31(24(34)35-9-8-22(29)32)13-20(21)15-4-6-19(28)7-5-15/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3,(H2,29,32)/t20-,21+/m0/s1
InChIKeyONPPKYWOWOOQBY-LEWJYISDSA-N
XLogP4.35
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 25057543
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 59840079
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 59840086
Rac-2-(3,5-dichloro-phenyl)-n-[(3s,4r)-4-(4-fluoro-phenyl)-pyrrolidin-3-yl]-n-methyl-isobutyramide
CID 59840087
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride
CID 59840127
2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840136
3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 66941052
(3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 68561682
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 68561684
3-[[2-(3,5-Dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 68561690
(3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 70870138
3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 72575733

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 66940729) is (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)OCCC(N)=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is ONPPKYWOWOOQBY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O4/c1-25(2,16-10-17(26)12-18(27)11-16)23(33)30(3)21-14-31(24(34)35-9-8-22(29)32)13-20(21)15-4-6-19(28)7-5-15/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3,(H2,29,32)/t20-,21+/m0/s1.
What are the key properties of (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
(3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 524.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66940729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).