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

C12H19NO5 — CID 178070063

IUPAC(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H]1CC(C)(C(=O)O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO5/c1-7-6-12(5,9(15)16)13(8(7)14)10(17)18-11(2,3)4/h7H,6H2,1-5H3,(H,15,16)/t7-,12?/m0/s1
InChIKeyJIUKSQJTLUAOQW-KAJCPDDVSA-N
MW257.29 g/mol
LogP1.63
Rot. Bonds1

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

(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 178070063) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID178070063
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H]1CC(C)(C(=O)O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO5/c1-7-6-12(5,9(15)16)13(8(7)14)10(17)18-11(2,3)4/h7H,6H2,1-5H3,(H,15,16)/t7-,12?/m0/s1
InChIKeyJIUKSQJTLUAOQW-KAJCPDDVSA-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

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

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 175821206
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate
CID 12990820
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
tert-butyl 7-fluoro-9-hydroxy-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050803
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67159799
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
tert-butyl 7-methyl-5-oxo-2-azaspiro[3.4]octane-2-carboxylate
CID 170352267

Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 178070063) is (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is C[C@H]1CC(C)(C(=O)O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is JIUKSQJTLUAOQW-KAJCPDDVSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7-6-12(5,9(15)16)13(8(7)14)10(17)18-11(2,3)4/h7H,6H2,1-5H3,(H,15,16)/t7-,12?/m0/s1.
What are the key properties of (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
(4S)-2,4-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 (4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178070063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).