tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate

C20H35NO2 — CID 142830812

IUPACtert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)C(C)(C)C(=C)N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO2/c1-10-13-19(6,7)20(8,9)15(2)21-14-11-12-16(21)17(22)23-18(3,4)5/h10,16H,1-2,11-14H2,3-9H3/t16-/m1/s1
InChIKeyAKIHGPZUJMIJGX-MRXNPFEDSA-N
MW321.51 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate (PubChem CID 142830812) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate
PubChem CID142830812
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Nametert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)C(C)(C)C(=C)N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO2/c1-10-13-19(6,7)20(8,9)15(2)21-14-11-12-16(21)17(22)23-18(3,4)5/h10,16H,1-2,11-14H2,3-9H3/t16-/m1/s1
InChIKeyAKIHGPZUJMIJGX-MRXNPFEDSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-[(2S)-2-(prop-2-enylamino)propanoyl]pyrrolidine-2-carboxylate
CID 134917740
tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 10970609
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
CID 81002810
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate (CID 142830812) is tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate is C=CCC(C)(C)C(C)(C)C(=C)N1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is AKIHGPZUJMIJGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H35NO2/c1-10-13-19(6,7)20(8,9)15(2)21-14-11-12-16(21)17(22)23-18(3,4)5/h10,16H,1-2,11-14H2,3-9H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 321.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(3,3,4,4-tetramethylhepta-1,6-dien-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142830812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).