1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate

C14H21NO5 — CID 137487143

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate
SMILESC#CC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C14H21NO5/c1-6-7-9-8-15(13(18)20-14(2,3)4)10(11(9)16)12(17)19-5/h1,9-11,16H,7-8H2,2-5H3/t9-,10-,11+/m0/s1
InChIKeyFYODNMHTAGOADX-GARJFASQSA-N
MW283.32 g/mol
LogP0.78
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate (PubChem CID 137487143) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate
PubChem CID137487143
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate
SMILESC#CC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C14H21NO5/c1-6-7-9-8-15(13(18)20-14(2,3)4)10(11(9)16)12(17)19-5/h1,9-11,16H,7-8H2,2-5H3/t9-,10-,11+/m0/s1
InChIKeyFYODNMHTAGOADX-GARJFASQSA-N
XLogP0.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662907
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
CID 168976316
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118505321
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 143352931
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
CID 174169327
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate (CID 137487143) is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate is C#CC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate?
The InChIKey is FYODNMHTAGOADX-GARJFASQSA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-7-9-8-15(13(18)20-14(2,3)4)10(11(9)16)12(17)19-5/h1,9-11,16H,7-8H2,2-5H3/t9-,10-,11+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate has a molecular weight of 283.32 g/mol, XLogP of 0.78, 2 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,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 137487143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).