methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate

C13H22N2O2 — CID 66398421

IUPACmethyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate
SMILESCCn1ccc(CNC(C(=O)OC)C(C)C)c1
InChIInChI=1S/C13H22N2O2/c1-5-15-7-6-11(9-15)8-14-12(10(2)3)13(16)17-4/h6-7,9-10,12,14H,5,8H2,1-4H3
InChIKeyNOMADTIWZGFXQU-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate

methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate (PubChem CID 66398421) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate
PubChem CID66398421
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate
SMILESCCn1ccc(CNC(C(=O)OC)C(C)C)c1
InChIInChI=1S/C13H22N2O2/c1-5-15-7-6-11(9-15)8-14-12(10(2)3)13(16)17-4/h6-7,9-10,12,14H,5,8H2,1-4H3
InChIKeyNOMADTIWZGFXQU-UHFFFAOYSA-N
XLogP1.80
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate
CID 66399382
methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-2-phenylacetate
CID 66415576
methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate
CID 94358808
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
N-[(1-ethylpyrrol-3-yl)methyl]-1-methoxybutan-2-amine
CID 66416176
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate
CID 106936086
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
CID 43452285
N-[(1-ethylpyrrol-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 66400523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate (CID 66398421) is methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate is CCn1ccc(CNC(C(=O)OC)C(C)C)c1.
What is the InChIKey of methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate?
The InChIKey is NOMADTIWZGFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-15-7-6-11(9-15)8-14-12(10(2)3)13(16)17-4/h6-7,9-10,12,14H,5,8H2,1-4H3.
What are the key properties of methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate?
methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate has a molecular weight of 238.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 66398421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).