(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

C20H33NO3 — CID 130441170

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H33NO3/c1-18(2,3)17(23)21-11-7-8-14(21)16(22)24-15-12-13-9-10-20(15,6)19(13,4)5/h13-15H,7-12H2,1-6H3/t13?,14-,15?,20?/m0/s1
InChIKeyRIZGYKFALMWTIU-ZUQMHQNKSA-N
MW335.49 g/mol
LogP3.78
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 130441170) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID130441170
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H33NO3/c1-18(2,3)17(23)21-11-7-8-14(21)16(22)24-15-12-13-9-10-20(15,6)19(13,4)5/h13-15H,7-12H2,1-6H3/t13?,14-,15?,20?/m0/s1
InChIKeyRIZGYKFALMWTIU-ZUQMHQNKSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (CID 130441170) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is CC(C)(C)C(=O)N1CCC[C@H]1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is RIZGYKFALMWTIU-ZUQMHQNKSA-N. The full InChI is InChI=1S/C20H33NO3/c1-18(2,3)17(23)21-11-7-8-14(21)16(22)24-15-12-13-9-10-20(15,6)19(13,4)5/h13-15H,7-12H2,1-6H3/t13?,14-,15?,20?/m0/s1.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 130441170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).