tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate

C24H45NO2 — CID 167076659

IUPACtert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate
SMILESCCC(C(C)C)C1CC(C(C)(C)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)C1
InChIInChI=1S/C24H45NO2/c1-10-21(16(2)3)18-11-20(12-18)24(8,9)13-19-15-25(14-17(19)4)22(26)27-23(5,6)7/h16-21H,10-15H2,1-9H3/t17-,18?,19-,20?,21?/m1/s1
InChIKeyKGNYGXBFGFIJJY-CWEHUQNHSA-N
MW379.63 g/mol
LogP6.61
Rot. Bonds6

About tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate (PubChem CID 167076659) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate
PubChem CID167076659
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Nametert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate
SMILESCCC(C(C)C)C1CC(C(C)(C)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)C1
InChIInChI=1S/C24H45NO2/c1-10-21(16(2)3)18-11-20(12-18)24(8,9)13-19-15-25(14-17(19)4)22(26)27-23(5,6)7/h16-21H,10-15H2,1-9H3/t17-,18?,19-,20?,21?/m1/s1
InChIKeyKGNYGXBFGFIJJY-CWEHUQNHSA-N
XLogP6.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate (CID 167076659) is tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate is CCC(C(C)C)C1CC(C(C)(C)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate?
The InChIKey is KGNYGXBFGFIJJY-CWEHUQNHSA-N. The full InChI is InChI=1S/C24H45NO2/c1-10-21(16(2)3)18-11-20(12-18)24(8,9)13-19-15-25(14-17(19)4)22(26)27-23(5,6)7/h16-21H,10-15H2,1-9H3/t17-,18?,19-,20?,21?/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate has a molecular weight of 379.63 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methyl-4-[2-methyl-2-[3-(2-methylpentan-3-yl)cyclobutyl]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167076659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).