1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C14H23NO5 — CID 11460327

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C14H23NO5/c1-6-7-9-8-10(12(17)19-5)15(11(9)16)13(18)20-14(2,3)4/h6,9-11,16H,1,7-8H2,2-5H3/t9-,10-,11?/m0/s1
InChIKeyKGBTZWTVGIORPT-QRHSGQBVSA-N
MW285.34 g/mol
LogP1.68
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 11460327) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID11460327
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C14H23NO5/c1-6-7-9-8-10(12(17)19-5)15(11(9)16)13(18)20-14(2,3)4/h6,9-11,16H,1,7-8H2,2-5H3/t9-,10-,11?/m0/s1
InChIKeyKGBTZWTVGIORPT-QRHSGQBVSA-N
XLogP1.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11552577
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11646613
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
CID 122592007
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
CID 122592019

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 11460327) is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is KGBTZWTVGIORPT-QRHSGQBVSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-7-9-8-10(12(17)19-5)15(11(9)16)13(18)20-14(2,3)4/h6,9-11,16H,1,7-8H2,2-5H3/t9-,10-,11?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11460327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).