1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate

C14H23NO6 — CID 54136807

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC[C@H](O)C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO6/c1-6-10(16)8-7-9(12(18)20-5)15(11(8)17)13(19)21-14(2,3)4/h8-10,16H,6-7H2,1-5H3/t8?,9-,10-/m0/s1
InChIKeyNYHHPZWDQMZZEQ-AGROOBSYSA-N
MW301.34 g/mol
LogP1.08
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 54136807) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID54136807
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC[C@H](O)C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H23NO6/c1-6-10(16)8-7-9(12(18)20-5)15(11(8)17)13(19)21-14(2,3)4/h8-10,16H,6-7H2,1-5H3/t8?,9-,10-/m0/s1
InChIKeyNYHHPZWDQMZZEQ-AGROOBSYSA-N
XLogP1.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-((3R,5S)-1-(tert-butoxycarbonyl)-5-(ethoxycarbonyl)-2-oxopyrrolidin-3-yl)butanoic acid
CID 5287395
ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547571
ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547572
ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547578
tert-butyl (2S,3S)-3-[(2R,3S)-3-hydroxy-1-methoxy-4,4-dimethyl-1-oxopentan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 44128067
ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 10852821
methyl (S)-N-tert-butoxycarbonyl-4-(1-hydroxy-1-propyl)pyroglutamate
CID 15092429
1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 15092430
4-[(1S)-1-hydroxy-2-methylpropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 18645555
4-(1-Hydroxy-2-methylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19831217
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 53965036
4-[(3R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
CID 58892793

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 54136807) is 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate is CC[C@H](O)C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is NYHHPZWDQMZZEQ-AGROOBSYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-6-10(16)8-7-9(12(18)20-5)15(11(8)17)13(19)21-14(2,3)4/h8-10,16H,6-7H2,1-5H3/t8?,9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54136807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).