ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate

C18H33NO4 — CID 85428396

IUPACditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-16(2,3)12-10-13(14(20)22-17(4,5)6)19(11-12)15(21)23-18(7,8)9/h12-13H,10-11H2,1-9H3
InChIKeyANMWBEHWVAHYII-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.00
Rot. Bonds1

About ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate

ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate (PubChem CID 85428396) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate
PubChem CID85428396
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nameditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-16(2,3)12-10-13(14(20)22-17(4,5)6)19(11-12)15(21)23-18(7,8)9/h12-13H,10-11H2,1-9H3
InChIKeyANMWBEHWVAHYII-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140839785
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
CID 18665884
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 121299759
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
ditert-butyl (2S)-4-aminopiperidine-1,2-dicarboxylate
CID 90070662
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate (CID 85428396) is ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC(C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ANMWBEHWVAHYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-16(2,3)12-10-13(14(20)22-17(4,5)6)19(11-12)15(21)23-18(7,8)9/h12-13H,10-11H2,1-9H3.
What are the key properties of ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate?
ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate has a molecular weight of 327.47 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 85428396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).