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

C12H18N2O4 — CID 146155213

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate
SMILES[C-]#[N+][C@@H]1C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(13-4)6-9(14)10(15)17-5/h8-9H,6-7H2,1-3,5H3/t8-,9-/m1/s1
InChIKeyBKIKQJPOJKHOPE-RKDXNWHRSA-N
MW254.29 g/mol
LogP1.46
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate (PubChem CID 146155213) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate
PubChem CID146155213
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate
SMILES[C-]#[N+][C@@H]1C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(13-4)6-9(14)10(15)17-5/h8-9H,6-7H2,1-3,5H3/t8-,9-/m1/s1
InChIKeyBKIKQJPOJKHOPE-RKDXNWHRSA-N
XLogP1.46
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(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 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
CID 59623801
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate (CID 146155213) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate is [C-]#[N+][C@@H]1C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate?
The InChIKey is BKIKQJPOJKHOPE-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(13-4)6-9(14)10(15)17-5/h8-9H,6-7H2,1-3,5H3/t8-,9-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 146155213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).