4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C13H21NO5 — CID 123177414

IUPAC4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC=C1CN(C(=O)OC(C)(C)C)C(C)(C(=O)O)C1
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-7-9(8-18-5)6-13(14,4)10(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyKXRIAYAESJVWSO-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.00
Rot. Bonds2

About 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 123177414) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID123177414
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC=C1CN(C(=O)OC(C)(C)C)C(C)(C(=O)O)C1
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-7-9(8-18-5)6-13(14,4)10(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyKXRIAYAESJVWSO-UHFFFAOYSA-N
XLogP2.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
1-O-tert-butyl 2-O-methyl (4Z)-4-(methoxymethylidene)piperidine-1,2-dicarboxylate
CID 163294572
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
tert-butyl 7-(methoxymethylidene)-2-azaspiro[3.5]nonane-2-carboxylate
CID 170699661
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 22309142
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69456813
tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
CID 70838203
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 123177414) is 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COC=C1CN(C(=O)OC(C)(C)C)C(C)(C(=O)O)C1.
What is the InChIKey of 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KXRIAYAESJVWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-7-9(8-18-5)6-13(14,4)10(15)16/h8H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethylidene)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123177414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).