tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate

C13H25NO5 — CID 70227944

IUPACtert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOCOCC1CC(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-5-17-9-18-8-10-6-11(15)7-14(10)12(16)19-13(2,3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyJRCDFTMFBMWMDT-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.37
Rot. Bonds5

About tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 70227944) has the molecular formula C13H25NO5 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID70227944
Molecular FormulaC13H25NO5
Molecular Weight275.35 g/mol
Exact Mass275.17
IUPAC Nametert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOCOCC1CC(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-5-17-9-18-8-10-6-11(15)7-14(10)12(16)19-13(2,3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyJRCDFTMFBMWMDT-UHFFFAOYSA-N
XLogP1.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229386
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 70227944) is tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate is CCOCOCC1CC(O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is JRCDFTMFBMWMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-5-17-9-18-8-10-6-11(15)7-14(10)12(16)19-13(2,3)4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70227944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).