1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate

C14H24ClNO6 — CID 170357054

IUPAC1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCCCl)C(O)C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24ClNO6/c1-13(2,3)22-12(20)16-8-9(17)10(18)14(16,6-5-7-15)11(19)21-4/h9-10,17-18H,5-8H2,1-4H3
InChIKeyHXCJEFDYLCQZLP-UHFFFAOYSA-N
MW337.80 g/mol
LogP0.89
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 170357054) has the molecular formula C14H24ClNO6 and a molecular weight of 337.80 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
PubChem CID170357054
Molecular FormulaC14H24ClNO6
Molecular Weight337.80 g/mol
Exact Mass337.13
IUPAC Name1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCCCl)C(O)C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24ClNO6/c1-13(2,3)22-12(20)16-8-9(17)10(18)14(16,6-5-7-15)11(19)21-4/h9-10,17-18H,5-8H2,1-4H3
InChIKeyHXCJEFDYLCQZLP-UHFFFAOYSA-N
XLogP0.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 176778277
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
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tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
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1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 178027274
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
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tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate
CID 155680513
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate (CID 170357054) is 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate is COC(=O)C1(CCCCl)C(O)C(O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is HXCJEFDYLCQZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO6/c1-13(2,3)22-12(20)16-8-9(17)10(18)14(16,6-5-7-15)11(19)21-4/h9-10,17-18H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 337.80 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170357054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).