ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate

C12H22N2O3 — CID 64576192

IUPACethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1(C)CCNC1
InChIInChI=1S/C12H22N2O3/c1-3-17-10(15)5-4-7-14-11(16)12(2)6-8-13-9-12/h13H,3-9H2,1-2H3,(H,14,16)
InChIKeySVTNLPBMVQSKJY-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.45
Rot. Bonds6

About ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate

ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate (PubChem CID 64576192) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate
PubChem CID64576192
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1(C)CCNC1
InChIInChI=1S/C12H22N2O3/c1-3-17-10(15)5-4-7-14-11(16)12(2)6-8-13-9-12/h13H,3-9H2,1-2H3,(H,14,16)
InChIKeySVTNLPBMVQSKJY-UHFFFAOYSA-N
XLogP0.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-methylpiperidine-4-carbonyl)amino]butanoate
CID 64576191
ethyl 4-[(1-methylcyclopentanecarbonyl)amino]butanoate
CID 78909794
ethyl 4-[(3-ethylpyrrolidine-3-carbonyl)amino]butanoate
CID 64575036
ethyl 4-[(3-ethylpiperidine-3-carbonyl)amino]butanoate
CID 64575035
N-(3-methoxypropyl)-3-methylpyrrolidine-3-carboxamide
CID 63138395
N-(3-butoxypropyl)-3-methylpyrrolidine-3-carboxamide
CID 115737915
N-(3-cyclopropylpropyl)-3-methylpyrrolidine-3-carboxamide
CID 115740541
ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
CID 71756654
3-methyl-N-[3-(2-methylpropoxy)propyl]pyrrolidine-3-carboxamide
CID 55165905
N-[2-(dimethylamino)ethyl]-3-methylpyrrolidine-3-carboxamide
CID 63140487
N-hexyl-3-methylpiperidine-3-carboxamide
CID 63130071
N-[2-(dimethylcarbamoylamino)ethyl]-3-methylpyrrolidine-3-carboxamide
CID 83110875

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate (CID 64576192) is ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)C1(C)CCNC1.
What is the InChIKey of ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate?
The InChIKey is SVTNLPBMVQSKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-17-10(15)5-4-7-14-11(16)12(2)6-8-13-9-12/h13H,3-9H2,1-2H3,(H,14,16).
What are the key properties of ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate?
ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate has a molecular weight of 242.32 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 64576192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).