1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate

C16H26N2O5 — CID 155757059

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)18-10-11(9-12(18)14(20)22-4)13(19)17-7-5-6-8-17/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyIFVBNZJUYWDQDI-VXGBXAGGSA-N
MW326.39 g/mol
LogP1.41
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 155757059) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
PubChem CID155757059
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)18-10-11(9-12(18)14(20)22-4)13(19)17-7-5-6-8-17/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyIFVBNZJUYWDQDI-VXGBXAGGSA-N
XLogP1.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
[(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
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate (CID 155757059) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is IFVBNZJUYWDQDI-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)18-10-11(9-12(18)14(20)22-4)13(19)17-7-5-6-8-17/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155757059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).