tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate

C14H23NO6 — CID 135018405

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC)[C@@H](O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-8(12(18)20-5)11(17)10-6-9(16)7-15(10)13(19)21-14(2,3)4/h9-11,16-17H,1,6-7H2,2-5H3/t9-,10+,11-/m1/s1
InChIKeyYWZFBWUWHSSFSV-OUAUKWLOSA-N
MW301.34 g/mol
LogP0.45
Rot. Bonds3

About tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 135018405) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
PubChem CID135018405
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC)[C@@H](O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-8(12(18)20-5)11(17)10-6-9(16)7-15(10)13(19)21-14(2,3)4/h9-11,16-17H,1,6-7H2,2-5H3/t9-,10+,11-/m1/s1
InChIKeyYWZFBWUWHSSFSV-OUAUKWLOSA-N
XLogP0.45
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646
tert-butyl (2R,4R)-2-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-4-hydroxypyrrolidine-1-carboxylate
CID 154434972
(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135728987
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964
tert-butyl (2S,4S)-4-fluoro-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 129370244
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl 4-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 154523095

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate (CID 135018405) is tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate is C=C(C(=O)OC)[C@@H](O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is YWZFBWUWHSSFSV-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H23NO6/c1-8(12(18)20-5)11(17)10-6-9(16)7-15(10)13(19)21-14(2,3)4/h9-11,16-17H,1,6-7H2,2-5H3/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135018405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).