tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate

C9H17NO4 — CID 54062816

IUPACtert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyMAXQBMZDVBHSLW-RNFRBKRXSA-N
MW203.24 g/mol
LogP-0.04
Rot. Bonds

About tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 54062816) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID54062816
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyMAXQBMZDVBHSLW-RNFRBKRXSA-N
XLogP-0.04
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931
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)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate (CID 54062816) is tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is MAXQBMZDVBHSLW-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 203.24 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 54062816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).