bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate

C22H39NO5 — CID 175349118

IUPACbis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCCC(OC(=O)[C@@H]1CCC(=O)N1C(=O)OC(CCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H39NO5/c1-9-11-16(21(3,4)5)27-19(25)15-13-14-18(24)23(15)20(26)28-17(12-10-2)22(6,7)8/h15-17H,9-14H2,1-8H3/t15-,16?,17?/m0/s1
InChIKeyJZNHKZNDBIOBDS-GTPINHCMSA-N
MW397.56 g/mol
LogP5.09
Rot. Bonds7

About bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate

bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 175349118) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID175349118
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Namebis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCCC(OC(=O)[C@@H]1CCC(=O)N1C(=O)OC(CCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H39NO5/c1-9-11-16(21(3,4)5)27-19(25)15-13-14-18(24)23(15)20(26)28-17(12-10-2)22(6,7)8/h15-17H,9-14H2,1-8H3/t15-,16?,17?/m0/s1
InChIKeyJZNHKZNDBIOBDS-GTPINHCMSA-N
XLogP5.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethylhexan-3-yl piperazine-1-carboxylate
CID 175815633
2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate
CID 169260496
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
2,2-dimethylhexan-3-yl 2-methylpiperazine-1-carboxylate
CID 175378357
(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
CID 174589423
ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
CID 45118614
1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 162014551
[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
CID 162810916
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485
1-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 100928046
2,2-dimethylhexan-3-yl N-methylcarbamate
CID 175749324

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate (CID 175349118) is bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate is CCCC(OC(=O)[C@@H]1CCC(=O)N1C(=O)OC(CCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is JZNHKZNDBIOBDS-GTPINHCMSA-N. The full InChI is InChI=1S/C22H39NO5/c1-9-11-16(21(3,4)5)27-19(25)15-13-14-18(24)23(15)20(26)28-17(12-10-2)22(6,7)8/h15-17H,9-14H2,1-8H3/t15-,16?,17?/m0/s1.
What are the key properties of bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate?
bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 397.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 175349118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).