ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate

C16H29NO5 — CID 11370479

IUPACditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
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/C16H29NO5/c1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4/h10-12,18H,8-9H2,1-7H3/t10-,11+,12+/m1/s1
InChIKeyIOIVOSPVIOJWRS-WOPDTQHZSA-N
MW315.41 g/mol
LogP2.33
Rot. Bonds2

About ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 11370479) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID11370479
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nameditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
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/C16H29NO5/c1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4/h10-12,18H,8-9H2,1-7H3/t10-,11+,12+/m1/s1
InChIKeyIOIVOSPVIOJWRS-WOPDTQHZSA-N
XLogP2.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
CID 138709546
tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 158214018
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 11370479) is ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate 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 ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is IOIVOSPVIOJWRS-WOPDTQHZSA-N. The full InChI is InChI=1S/C16H29NO5/c1-8-10-11(18)9-17(14(20)22-16(5,6)7)12(10)13(19)21-15(2,3)4/h10-12,18H,8-9H2,1-7H3/t10-,11+,12+/m1/s1.
What are the key properties of ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11370479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).