ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate

C15H25NO6 — CID 10852821

IUPACditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](CO)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-14(2,3)21-12(19)10-7-9(8-17)11(18)16(10)13(20)22-15(4,5)6/h9-10,17H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyORSDMHZRGNYHTI-ZJUUUORDSA-N
MW315.37 g/mol
LogP1.47
Rot. Bonds2

About ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 10852821) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID10852821
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Nameditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](CO)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-14(2,3)21-12(19)10-7-9(8-17)11(18)16(10)13(20)22-15(4,5)6/h9-10,17H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyORSDMHZRGNYHTI-ZJUUUORDSA-N
XLogP1.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 69672059
1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-(hydroxymethyl)-1,2-pyrrolidinedicarboxylate
CID 69675038
1,2,4-Pyrrolidinetricarboxylic acid, 1-(1,1-dimethylethyl) 2,4-dimethyl ester, (2S,4S)-
CID 10850830
1,2-Pyrrolidinedicarboxylic acid, 4-(hydroxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 53740272
Di-tert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 15381579
(2S)-1-tert-Butyl 2-ethyl 5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-tert-Butyl 2-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10944689
Methyl (2S,4S)-1-(tert-butoxycarbonyl)-4-methylpyroglutamate
CID 10967129
Di-tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11033891
(3S,5S)-1-(tert-butoxycarbonyl)-5-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 69673205
Ditert-butyl 5-hydroxypyrrolidine-1,2-dicarboxylate
CID 74950736
(4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 121356623

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 10852821) is ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H](CO)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ORSDMHZRGNYHTI-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H25NO6/c1-14(2,3)21-12(19)10-7-9(8-17)11(18)16(10)13(20)22-15(4,5)6/h9-10,17H,7-8H2,1-6H3/t9-,10+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10852821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).