(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H19NO4 — CID 129108141

IUPAC(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=C1C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-7-6-8(2)13(9(7)10(14)15)11(16)17-12(3,4)5/h8-9H,1,6H2,2-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyZNUPPEPOLMCFBK-IUCAKERBSA-N
MW241.29 g/mol
LogP2.03
Rot. Bonds1

About (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 129108141) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID129108141
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=C1C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-7-6-8(2)13(9(7)10(14)15)11(16)17-12(3,4)5/h8-9H,1,6H2,2-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyZNUPPEPOLMCFBK-IUCAKERBSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 130942964
(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 155904136
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565095
(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91100420
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 135158935
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 129108141) is (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=C1C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZNUPPEPOLMCFBK-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7-6-8(2)13(9(7)10(14)15)11(16)17-12(3,4)5/h8-9H,1,6H2,2-5H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129108141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).