methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate

C11H18N2O4 — CID 59136309

IUPACmethyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate
SMILESCOC(=O)CC(C=O)NC(=O)C1CCCN1C
InChIInChI=1S/C11H18N2O4/c1-13-5-3-4-9(13)11(16)12-8(7-14)6-10(15)17-2/h7-9H,3-6H2,1-2H3,(H,12,16)
InChIKeyDHHHNXGESYJNHK-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.67
Rot. Bonds5

About methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate

methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate (PubChem CID 59136309) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate
PubChem CID59136309
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Namemethyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate
SMILESCOC(=O)CC(C=O)NC(=O)C1CCCN1C
InChIInChI=1S/C11H18N2O4/c1-13-5-3-4-9(13)11(16)12-8(7-14)6-10(15)17-2/h7-9H,3-6H2,1-2H3,(H,12,16)
InChIKeyDHHHNXGESYJNHK-UHFFFAOYSA-N
XLogP-0.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-methyl-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 54565310
(2R)-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87416878
methyl 3-(1-methylpyrrolidin-2-yl)but-3-enoate
CID 117268528
(2R)-1-methyl-N-[(3S)-4-methyl-2-oxohexan-3-yl]piperidine-2-carboxamide
CID 90175661
(2S)-1-acetyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 89096348
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
(2S)-1-methyl-N-pentan-3-ylpyrrolidine-2-carboxamide;(2S)-1-methylpyrrolidine-2-carboxamide
CID 158518275
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
1-(1-methylpyrrolidine-2-carbonyl)-N-(1-oxopropan-2-yl)piperidine-2-carboxamide
CID 167146705
(2S)-1-methylpyrrolidine-2-carbohydrazide
CID 12522151
(2S)-4-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoate
CID 169278462
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate (CID 59136309) is methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate is COC(=O)CC(C=O)NC(=O)C1CCCN1C.
What is the InChIKey of methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate?
The InChIKey is DHHHNXGESYJNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-13-5-3-4-9(13)11(16)12-8(7-14)6-10(15)17-2/h7-9H,3-6H2,1-2H3,(H,12,16).
What are the key properties of methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate?
methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate has a molecular weight of 242.27 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate is sourced from PubChem (CID 59136309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).