ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate

C17H31NO5 — CID 121299759

IUPACditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(C)C1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31NO5/c1-11(21-8)12-9-13(14(19)22-16(2,3)4)18(10-12)15(20)23-17(5,6)7/h11-13H,9-10H2,1-8H3
InChIKeyPTFFAVQNZHWZJS-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.99
Rot. Bonds3

About ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 121299759) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID121299759
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nameditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(C)C1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31NO5/c1-11(21-8)12-9-13(14(19)22-16(2,3)4)18(10-12)15(20)23-17(5,6)7/h11-13H,9-10H2,1-8H3
InChIKeyPTFFAVQNZHWZJS-UHFFFAOYSA-N
XLogP2.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304
ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate
CID 85428396
ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140839785
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
CID 18665884
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate (CID 121299759) is ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate is COC(C)C1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is PTFFAVQNZHWZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-11(21-8)12-9-13(14(19)22-16(2,3)4)18(10-12)15(20)23-17(5,6)7/h11-13H,9-10H2,1-8H3.
What are the key properties of ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 121299759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).