methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate

C12H21NO4 — CID 112729164

IUPACmethyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
SMILESCCOCCCC(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-17-9-5-7-11(14)13-8-4-6-10(13)12(15)16-2/h10H,3-9H2,1-2H3
InChIKeyWRCXGIWNKPINPK-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.97
Rot. Bonds6

About methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate

methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate (PubChem CID 112729164) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
PubChem CID112729164
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
SMILESCCOCCCC(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-17-9-5-7-11(14)13-8-4-6-10(13)12(15)16-2/h10H,3-9H2,1-2H3
InChIKeyWRCXGIWNKPINPK-UHFFFAOYSA-N
XLogP0.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl 1-(5-aminohexanoyl)piperidine-2-carboxylate
CID 82851617
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate
CID 67862935
methyl 1-(6-amino-4,4-dimethylhexanoyl)pyrrolidine-2-carboxylate
CID 65290339

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate (CID 112729164) is methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate is CCOCCCC(=O)N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is WRCXGIWNKPINPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-17-9-5-7-11(14)13-8-4-6-10(13)12(15)16-2/h10H,3-9H2,1-2H3.
What are the key properties of methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate?
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 112729164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).