tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate

C14H25NO6 — CID 101447737

IUPACtert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)C(O)[C@@H]1C[C@H](OC)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-8-10(19-5)7-9(11(16)12(17)20-6)15(8)13(18)21-14(2,3)4/h8-11,16H,7H2,1-6H3/t8-,9-,10-,11?/m0/s1
InChIKeyKNEPKNTVJCCYHO-KXBCIPKXSA-N
MW303.36 g/mol
LogP0.93
Rot. Bonds3

About tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 101447737) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate
PubChem CID101447737
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nametert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)C(O)[C@@H]1C[C@H](OC)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-8-10(19-5)7-9(11(16)12(17)20-6)15(8)13(18)21-14(2,3)4/h8-11,16H,7H2,1-6H3/t8-,9-,10-,11?/m0/s1
InChIKeyKNEPKNTVJCCYHO-KXBCIPKXSA-N
XLogP0.93
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethyl (2R)-2-hydroxy-2-[(2R,4R,5R)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
CID 134963911
2-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]-2-hydroxyacetic acid
CID 10586446
2-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}-2-hydroxyacetic acid
CID 21839496
tert-butyl (2S,4R)-4-hydroxy-2-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 67885316
Tert-butyl 4-(3-hydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68862538
2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 90059583
tert-butyl (2R,3R,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 118409102
Tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
tert-butyl (2S)-2-(1-hydroxy-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 140113007
2-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]-2-hydroxyacetic acid
CID 165994291
tert-butyl (2S)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate
CID 167396182
tert-butyl 2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]pyrrolidine-1-carboxylate
CID 175441527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate (CID 101447737) is tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate is COC(=O)C(O)[C@@H]1C[C@H](OC)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is KNEPKNTVJCCYHO-KXBCIPKXSA-N. The full InChI is InChI=1S/C14H25NO6/c1-8-10(19-5)7-9(11(16)12(17)20-6)15(8)13(18)21-14(2,3)4/h8-11,16H,7H2,1-6H3/t8-,9-,10-,11?/m0/s1.
What are the key properties of tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101447737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).