tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine

C21H42N2O2 — CID 157438683

IUPACtert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine
SMILESCC(C)(C)C1CCCN1.CC(C)(C)OC(=O)N1CCCC1C(C)(C)C
InChIInChI=1S/C13H25NO2.C8H17N/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;1-8(2,3)7-5-4-6-9-7/h10H,7-9H2,1-6H3;7,9H,4-6H2,1-3H3
InChIKeyBRKGAENTFAIPGC-UHFFFAOYSA-N
MW354.58 g/mol
LogP5.22
Rot. Bonds

About tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine

tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine (PubChem CID 157438683) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine.

Molecular Properties

Compound Nametert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine
PubChem CID157438683
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC Nametert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine
SMILESCC(C)(C)C1CCCN1.CC(C)(C)OC(=O)N1CCCC1C(C)(C)C
InChIInChI=1S/C13H25NO2.C8H17N/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;1-8(2,3)7-5-4-6-9-7/h10H,7-9H2,1-6H3;7,9H,4-6H2,1-3H3
InChIKeyBRKGAENTFAIPGC-UHFFFAOYSA-N
XLogP5.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 102537931
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CID 175441419
tert-butyl (2S)-2-[(1R)-1-cyclopentyl-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 147955104
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458
tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86332351
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943
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CID 97110879
tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl 8-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carboxylate
CID 83851349
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CID 155820775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine?
The IUPAC name of tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine (CID 157438683) is tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine.
What is the SMILES notation for tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine?
The canonical SMILES for tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine is CC(C)(C)C1CCCN1.CC(C)(C)OC(=O)N1CCCC1C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine?
The InChIKey is BRKGAENTFAIPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.C8H17N/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;1-8(2,3)7-5-4-6-9-7/h10H,7-9H2,1-6H3;7,9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine?
tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine has a molecular weight of 354.58 g/mol, XLogP of 5.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butylpyrrolidine-1-carboxylate;2-tert-butylpyrrolidine is sourced from PubChem (CID 157438683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).