tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate

C13H25NO4 — CID 66858889

IUPACtert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCCOC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-5-17-9-11(15)10-6-7-14(8-10)12(16)18-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyBWRVZIQSQZSWIB-QWRGUYRKSA-N
MW259.35 g/mol
LogP1.64
Rot. Bonds4

About tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 66858889) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID66858889
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCCOC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-5-17-9-11(15)10-6-7-14(8-10)12(16)18-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyBWRVZIQSQZSWIB-QWRGUYRKSA-N
XLogP1.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 22744549
tert-Butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3S)-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 29942053
Tert-butyl 4-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 57105403
1-Oxa-7-azaspiro[4.4]nonane-7-carboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester
CID 72207779
Tert-butyl 3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 91319128
tert-butyl (3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 11196958
tert-butyl (3S,4R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 11231521
Tert-butyl 4-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]piperidine-1-carboxylate
CID 138976117
tert-butyl 4-[(1R)-1,2-dihydroxyethyl]-4-hydroxypiperidine-1-carboxylate
CID 162402915
Tert-butyl 4-hydroxy-4-(2-hydroxyethoxymethyl)azepane-1-carboxylate
CID 162409391
tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate
CID 99770638

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 66858889) is tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate is CCOC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is BWRVZIQSQZSWIB-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-17-9-11(15)10-6-7-14(8-10)12(16)18-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66858889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).