methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate

C9H16N2O3 — CID 115174182

IUPACmethyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC1CCN(C)C1
InChIInChI=1S/C9H16N2O3/c1-11-4-3-7(6-11)10-8(12)5-9(13)14-2/h7H,3-6H2,1-2H3,(H,10,12)
InChIKeyLQMFKMAVACXCLM-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.63
Rot. Bonds3

About methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate

methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate (PubChem CID 115174182) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate
PubChem CID115174182
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC1CCN(C)C1
InChIInChI=1S/C9H16N2O3/c1-11-4-3-7(6-11)10-8(12)5-9(13)14-2/h7H,3-6H2,1-2H3,(H,10,12)
InChIKeyLQMFKMAVACXCLM-UHFFFAOYSA-N
XLogP-0.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(3R)-1-methylpyrrolidin-3-yl]acetamide
CID 90442595
N-(1-methylpyrrolidin-3-yl)butanamide
CID 18723360
3-amino-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465444
ethane;methoxymethane;N-(1-methylpyrrolidin-3-yl)acetamide
CID 169257856
2-cyano-N-(1-methylpyrrolidin-3-yl)acetamide
CID 61465317
4-hydroxy-N-(1-methylpyrrolidin-3-yl)butanamide
CID 79192658
5-[(1-methylpyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 61462313
ethyl N-(1-methylpyrrolidin-3-yl)carbamate
CID 61355543
N-(1-methylpyrrolidin-3-yl)-12-oxotridecanamide
CID 169229027
2-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]propanamide
CID 90442555
2,2-dimethyl-N-[(3S)-1-methylpyrrolidin-3-yl]propanamide
CID 58679843
1-[(3R)-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 59568945

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate (CID 115174182) is methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate is COC(=O)CC(=O)NC1CCN(C)C1.
What is the InChIKey of methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate?
The InChIKey is LQMFKMAVACXCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-11-4-3-7(6-11)10-8(12)5-9(13)14-2/h7H,3-6H2,1-2H3,(H,10,12).
What are the key properties of methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate?
methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate has a molecular weight of 200.24 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylpyrrolidin-3-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 115174182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).