(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C11H19NO5 — CID 68992884

IUPAC(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCON1CCC[C@]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-10(2,3)17-9(15)11(8(13)14)6-5-7-12(11)16-4/h5-7H2,1-4H3,(H,13,14)/t11-/m0/s1
InChIKeyIIYNRGOLFHJRNK-NSHDSACASA-N
MW245.27 g/mol
LogP0.81
Rot. Bonds3

About (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 68992884) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID68992884
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCON1CCC[C@]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-10(2,3)17-9(15)11(8(13)14)6-5-7-12(11)16-4/h5-7H2,1-4H3,(H,13,14)/t11-/m0/s1
InChIKeyIIYNRGOLFHJRNK-NSHDSACASA-N
XLogP0.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 87543158
2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 140506431
1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
CID 90330161
tert-butyl (2R)-1,2-dihydroxypyrrolidine-2-carboxylate
CID 139658733
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536
ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate
CID 158518217
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
(2R)-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134421765

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 68992884) is (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CON1CCC[C@]1(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IIYNRGOLFHJRNK-NSHDSACASA-N. The full InChI is InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)11(8(13)14)6-5-7-12(11)16-4/h5-7H2,1-4H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 245.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68992884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).