(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C28H32Cl2FN3O3 — CID 67296959

IUPAC(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OCC(C)(C)C(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(14-32,16-9-11-17(29)12-10-16)21(18-7-6-8-19(30)22(18)31)23(34-20)24(35)37-15-27(4,5)25(33)36/h6-12,20-21,23,34H,13,15H2,1-5H3,(H2,33,36)/t20-,21-,23+,28-/m0/s1
InChIKeyFHCSOOFUKSEVJV-XFUJDDPRSA-N
MW548.49 g/mol
LogP5.51
Rot. Bonds7

About (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 67296959) has the molecular formula C28H32Cl2FN3O3 and a molecular weight of 548.49 g/mol. Its IUPAC name is (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID67296959
Molecular FormulaC28H32Cl2FN3O3
Molecular Weight548.49 g/mol
Exact Mass547.18
IUPAC Name(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OCC(C)(C)C(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(14-32,16-9-11-17(29)12-10-16)21(18-7-6-8-19(30)22(18)31)23(34-20)24(35)37-15-27(4,5)25(33)36/h6-12,20-21,23,34H,13,15H2,1-5H3,(H2,33,36)/t20-,21-,23+,28-/m0/s1
InChIKeyFHCSOOFUKSEVJV-XFUJDDPRSA-N
XLogP5.51
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249339
tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249451
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296858
(2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 89120468
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
CID 129059293
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87288273
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 67296924
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 45137580

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 67296959) is (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OCC(C)(C)C(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is FHCSOOFUKSEVJV-XFUJDDPRSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(14-32,16-9-11-17(29)12-10-16)21(18-7-6-8-19(30)22(18)31)23(34-20)24(35)37-15-27(4,5)25(33)36/h6-12,20-21,23,34H,13,15H2,1-5H3,(H2,33,36)/t20-,21-,23+,28-/m0/s1.
What are the key properties of (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 548.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).