methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate

C12H20N2O2 — CID 115253218

IUPACmethyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
SMILESCCC(CNCCc1ccc[nH]1)C(=O)OC
InChIInChI=1S/C12H20N2O2/c1-3-10(12(15)16-2)9-13-8-6-11-5-4-7-14-11/h4-5,7,10,13-14H,3,6,8-9H2,1-2H3
InChIKeySNLCLILZZRWSOL-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.35
Rot. Bonds7

About methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate

methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate (PubChem CID 115253218) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
PubChem CID115253218
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
SMILESCCC(CNCCc1ccc[nH]1)C(=O)OC
InChIInChI=1S/C12H20N2O2/c1-3-10(12(15)16-2)9-13-8-6-11-5-4-7-14-11/h4-5,7,10,13-14H,3,6,8-9H2,1-2H3
InChIKeySNLCLILZZRWSOL-UHFFFAOYSA-N
XLogP1.35
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(1H-pyrrol-2-yl)ethylamino]acetate
CID 115257497
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
CID 115235928
methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
CID 115253205
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 115166553
2-(hydroxymethyl)-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]butanamide
CID 115186753
methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate
CID 115187934
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
CID 115215062
methyl (2S)-2-[(benzhydrylamino)methyl]butanoate
CID 171614012
methyl 2-[(1H-indol-3-ylamino)methyl]butanoate
CID 115252999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate?
The IUPAC name of methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate (CID 115253218) is methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate?
The canonical SMILES for methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate is CCC(CNCCc1ccc[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate?
The InChIKey is SNLCLILZZRWSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-10(12(15)16-2)9-13-8-6-11-5-4-7-14-11/h4-5,7,10,13-14H,3,6,8-9H2,1-2H3.
What are the key properties of methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate?
methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate has a molecular weight of 224.30 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate is sourced from PubChem (CID 115253218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).