tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate

C16H22Cl2N2O2 — CID 57364943

IUPACtert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-8-10(7-19)13(9-20)12-6-11(17)4-5-14(12)18/h4-6,10,13H,7-9,19H2,1-3H3/t10-,13-/m1/s1
InChIKeyVXJIEIHOGHMJLS-ZWNOBZJWSA-N
MW345.27 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate (PubChem CID 57364943) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate
PubChem CID57364943
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Nametert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-8-10(7-19)13(9-20)12-6-11(17)4-5-14(12)18/h4-6,10,13H,7-9,19H2,1-3H3/t10-,13-/m1/s1
InChIKeyVXJIEIHOGHMJLS-ZWNOBZJWSA-N
XLogP3.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate (CID 57364943) is tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is VXJIEIHOGHMJLS-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-8-10(7-19)13(9-20)12-6-11(17)4-5-14(12)18/h4-6,10,13H,7-9,19H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 345.27 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57364943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).