(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane

C34H75N3 — CID 163972140

IUPAC(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane
SMILESCC.CC.CC(C)(C)C1CCCN1C(C)(C)C.C[C@@H]1CCCN1C(C)(C)C.C[C@H]1CCCN1C(C)(C)C
InChIInChI=1S/C12H25N.2C9H19N.2C2H6/c1-11(2,3)10-8-7-9-13(10)12(4,5)6;2*1-8-6-5-7-10(8)9(2,3)4;2*1-2/h10H,7-9H2,1-6H3;2*8H,5-7H2,1-4H3;2*1-2H3/t;2*8-;;/m.10../s1
InChIKeySQXBATBQMNXXDS-QXLADDMASA-N
MW526.00 g/mol
LogP9.89
Rot. Bonds

About (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane

(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane (PubChem CID 163972140) has the molecular formula C34H75N3 and a molecular weight of 526.00 g/mol. Its IUPAC name is (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane.

Molecular Properties

Compound Name(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane
PubChem CID163972140
Molecular FormulaC34H75N3
Molecular Weight526.00 g/mol
Exact Mass525.60
IUPAC Name(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane
SMILESCC.CC.CC(C)(C)C1CCCN1C(C)(C)C.C[C@@H]1CCCN1C(C)(C)C.C[C@H]1CCCN1C(C)(C)C
InChIInChI=1S/C12H25N.2C9H19N.2C2H6/c1-11(2,3)10-8-7-9-13(10)12(4,5)6;2*1-8-6-5-7-10(8)9(2,3)4;2*1-2/h10H,7-9H2,1-6H3;2*8H,5-7H2,1-4H3;2*1-2H3/t;2*8-;;/m.10../s1
InChIKeySQXBATBQMNXXDS-QXLADDMASA-N
XLogP9.89
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
CID 159802433
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CID 159630663
(5S)-4,5-ditert-butyl-1,4-thiazepane
CID 171587771
(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane
CID 171587505
1-tert-butyl-2-(trifluoromethyl)piperidine
CID 58083437
2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane
CID 130328112
2-methyl-2-(2-methylpyrrolidin-1-yl)propan-1-ol
CID 104549070
1-tert-butyl-2-methyl-3-[2-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]propyl]pyrrolidine
CID 138581018
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CID 135276968
1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine
CID 158171713
1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine
CID 157242665
(2S)-2-tert-butyl-1-cyclobutylpyrrolidine
CID 167335912

Frequently Asked Questions

What is the IUPAC name of (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane?
The IUPAC name of (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane (CID 163972140) is (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane.
What is the SMILES notation for (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane?
The canonical SMILES for (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane is CC.CC.CC(C)(C)C1CCCN1C(C)(C)C.C[C@@H]1CCCN1C(C)(C)C.C[C@H]1CCCN1C(C)(C)C.
What is the InChIKey of (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane?
The InChIKey is SQXBATBQMNXXDS-QXLADDMASA-N. The full InChI is InChI=1S/C12H25N.2C9H19N.2C2H6/c1-11(2,3)10-8-7-9-13(10)12(4,5)6;2*1-8-6-5-7-10(8)9(2,3)4;2*1-2/h10H,7-9H2,1-6H3;2*8H,5-7H2,1-4H3;2*1-2H3/t;2*8-;;/m.10../s1.
What are the key properties of (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane?
(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane has a molecular weight of 526.00 g/mol, XLogP of 9.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane is sourced from PubChem (CID 163972140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).