(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid

C12H20N2O3 — CID 106318992

IUPAC(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid
SMILESCNC(=O)C1(C)CCN(C/C=C(/C)C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-9(10(15)16)4-6-14-7-5-12(2,8-14)11(17)13-3/h4H,5-8H2,1-3H3,(H,13,17)(H,15,16)/b9-4-
InChIKeyQDVQPHJCSNFBGN-WTKPLQERSA-N
MW240.30 g/mol
LogP0.48
Rot. Bonds4

About (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid

(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid (PubChem CID 106318992) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid
PubChem CID106318992
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid
SMILESCNC(=O)C1(C)CCN(C/C=C(/C)C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-9(10(15)16)4-6-14-7-5-12(2,8-14)11(17)13-3/h4H,5-8H2,1-3H3,(H,13,17)(H,15,16)/b9-4-
InChIKeyQDVQPHJCSNFBGN-WTKPLQERSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 106318104
2-methyl-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318937
2-amino-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318954
1-[2-(ethylamino)ethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318064
1-(4-hydrazinyl-4-oxobutyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 114173352
methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate
CID 106318980
(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
CID 164657444
1-(3-hydrazinyl-3-oxopropyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322049
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate
CID 114172924
N,3-dimethyl-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120904288
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid (CID 106318992) is (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid is CNC(=O)C1(C)CCN(C/C=C(/C)C(=O)O)C1.
What is the InChIKey of (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid?
The InChIKey is QDVQPHJCSNFBGN-WTKPLQERSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(10(15)16)4-6-14-7-5-12(2,8-14)11(17)13-3/h4H,5-8H2,1-3H3,(H,13,17)(H,15,16)/b9-4-.
What are the key properties of (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid?
(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 106318992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).