(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

C12H19NO5 — CID 67159799

IUPAC(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(17)13-7(8(14)15)6-12(4,5)9(13)16/h7H,6H2,1-5H3,(H,14,15)/t7-/m0/s1
InChIKeyWTVGXKLPAKIPAN-ZETCQYMHSA-N
MW257.29 g/mol
LogP1.63
Rot. Bonds1

About (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 67159799) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID67159799
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(17)13-7(8(14)15)6-12(4,5)9(13)16/h7H,6H2,1-5H3,(H,14,15)/t7-/m0/s1
InChIKeyWTVGXKLPAKIPAN-ZETCQYMHSA-N
XLogP1.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-1,5-dicarboxylic acid
CID 154464587
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 56602093
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 67159799) is (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)C(C)(C)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is WTVGXKLPAKIPAN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(17)13-7(8(14)15)6-12(4,5)9(13)16/h7H,6H2,1-5H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67159799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).