tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C27H34Cl3FN2O2 — CID 172715278

IUPACtert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@@H](c2cccc(Cl)c2Cl)[C@@]1(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C27H34Cl3FN2O2/c1-25(2,3)13-20-27(14-32,17-11-10-15(28)12-19(17)31)21(16-8-7-9-18(29)22(16)30)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13-14,32H2,1-6H3/t20-,21+,23+,27-/m0/s1
InChIKeyFTYCNNGIRMVCON-YBMQWUKTSA-N
MW543.94 g/mol
LogP6.88
Rot. Bonds5

About tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 172715278) has the molecular formula C27H34Cl3FN2O2 and a molecular weight of 543.94 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID172715278
Molecular FormulaC27H34Cl3FN2O2
Molecular Weight543.94 g/mol
Exact Mass542.17
IUPAC Nametert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@@H](c2cccc(Cl)c2Cl)[C@@]1(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C27H34Cl3FN2O2/c1-25(2,3)13-20-27(14-32,17-11-10-15(28)12-19(17)31)21(16-8-7-9-18(29)22(16)30)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13-14,32H2,1-6H3/t20-,21+,23+,27-/m0/s1
InChIKeyFTYCNNGIRMVCON-YBMQWUKTSA-N
XLogP6.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.94
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 172715278) is tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@@H](c2cccc(Cl)c2Cl)[C@@]1(CN)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is FTYCNNGIRMVCON-YBMQWUKTSA-N. The full InChI is InChI=1S/C27H34Cl3FN2O2/c1-25(2,3)13-20-27(14-32,17-11-10-15(28)12-19(17)31)21(16-8-7-9-18(29)22(16)30)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13-14,32H2,1-6H3/t20-,21+,23+,27-/m0/s1.
What are the key properties of tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 543.94 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 172715278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).