tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate

C21H32ClNO3 — CID 141253256

IUPACtert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCOC(CCC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H32ClNO3/c1-20(2,3)26-19(24)18-15(13-23-21(18,4)5)9-12-17(25-6)14-7-10-16(22)11-8-14/h7-8,10-11,15,17-18,23H,9,12-13H2,1-6H3/t15?,17?,18-/m1/s1
InChIKeyPHXACKGEBRDKRI-VMWRSERWSA-N
MW381.94 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate

tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate (PubChem CID 141253256) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate
PubChem CID141253256
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Nametert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCOC(CCC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H32ClNO3/c1-20(2,3)26-19(24)18-15(13-23-21(18,4)5)9-12-17(25-6)14-7-10-16(22)11-8-14/h7-8,10-11,15,17-18,23H,9,12-13H2,1-6H3/t15?,17?,18-/m1/s1
InChIKeyPHXACKGEBRDKRI-VMWRSERWSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate (CID 141253256) is tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate is COC(CCC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The InChIKey is PHXACKGEBRDKRI-VMWRSERWSA-N. The full InChI is InChI=1S/C21H32ClNO3/c1-20(2,3)26-19(24)18-15(13-23-21(18,4)5)9-12-17(25-6)14-7-10-16(22)11-8-14/h7-8,10-11,15,17-18,23H,9,12-13H2,1-6H3/t15?,17?,18-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate?
tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate has a molecular weight of 381.94 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 141253256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).