tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate

C16H31NO5 — CID 138709546

IUPACtert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C16H31NO5/c1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4/h10-12,14,18,20H,8-9H2,1-7H3/t10-,11+,12+,14?/m1/s1
InChIKeyLCSRRONLHZYWNI-LZCQEXEDSA-N
MW317.43 g/mol
LogP1.49
Rot. Bonds4

About tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate (PubChem CID 138709546) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
PubChem CID138709546
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Nametert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C16H31NO5/c1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4/h10-12,14,18,20H,8-9H2,1-7H3/t10-,11+,12+,14?/m1/s1
InChIKeyLCSRRONLHZYWNI-LZCQEXEDSA-N
XLogP1.49
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate (CID 138709546) is tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate is CC[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
The InChIKey is LCSRRONLHZYWNI-LZCQEXEDSA-N. The full InChI is InChI=1S/C16H31NO5/c1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4/h10-12,14,18,20H,8-9H2,1-7H3/t10-,11+,12+,14?/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138709546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).