tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate

C10H17NO4 — CID 59926653

IUPACtert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1C=O
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-8(13)7(11)6-12/h6-8,13H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyIHIFFKSILFLWQG-SFYZADRCSA-N
MW215.25 g/mol
LogP0.56
Rot. Bonds1

About tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 59926653) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate
PubChem CID59926653
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nametert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1C=O
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-8(13)7(11)6-12/h6-8,13H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyIHIFFKSILFLWQG-SFYZADRCSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, (2-(2-formyl-1-pyrrolidinyl)-1-(hydroxymethyl)-2-oxoethyl)-, 1,1-dimethylethyl ester, (S-(R*,R*))-
CID 3063137
Boc-cis-3-hydroxy-D-proline
CID 14037016
(2R,3R)-1-((tert-Butoxy)carbonyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 10657135
(2S,3R)-3-Hydroxypyrrolidine-2-carboxylic acid, N-BOC protected
CID 11096439
1-((Tert-butoxy)carbonyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 14037015
tert-butyl (2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidine-1-carboxylate
CID 75412486
tert-butyl (2S,4R)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 118193061
1,2-Pyrrolidinedicarboxylic acid, 3-hydroxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2R,3S)-rel-
CID 10988545
1-tert-Butyl 2-methyl (2R,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 11075706
1-tert-butyl 2-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 14729253
(2S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 18641509
1-Tert-butyl 2-methyl (2R,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 22940431

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate (CID 59926653) is tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1C=O.
What is the InChIKey of tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IHIFFKSILFLWQG-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-8(13)7(11)6-12/h6-8,13H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-formyl-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59926653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).