tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate

C11H21NO3 — CID 59842033

IUPACtert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C11H21NO3/c1-5-8-6-12(7-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyYYLFOQRAQOJJDD-DTWKUNHWSA-N
MW215.29 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 59842033) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID59842033
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C11H21NO3/c1-5-8-6-12(7-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyYYLFOQRAQOJJDD-DTWKUNHWSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 142675756

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate (CID 59842033) is tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate is CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YYLFOQRAQOJJDD-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-8-6-12(7-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 215.29 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59842033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).