methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate

C13H22N2O2 — CID 66403352

IUPACmethyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1cccc1CNC(C)C
InChIInChI=1S/C13H22N2O2/c1-11(2)14-10-12-6-4-8-15(12)9-5-7-13(16)17-3/h4,6,8,11,14H,5,7,9-10H2,1-3H3
InChIKeyITBLHJOBFOALNU-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.94
Rot. Bonds7

About methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate

methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate (PubChem CID 66403352) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate
PubChem CID66403352
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1cccc1CNC(C)C
InChIInChI=1S/C13H22N2O2/c1-11(2)14-10-12-6-4-8-15(12)9-5-7-13(16)17-3/h4,6,8,11,14H,5,7,9-10H2,1-3H3
InChIKeyITBLHJOBFOALNU-UHFFFAOYSA-N
XLogP1.94
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-nonylpyrrol-2-yl)methyl]propan-2-amine
CID 66401799
methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate
CID 102914556
methyl 4-(2-acetylpyrrol-1-yl)butanoate
CID 79106595
methyl 3-[2-[(cyclopropylamino)methyl]pyrrol-1-yl]propanoate
CID 66401619
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401408
N-[[1-(2-thiophen-3-ylethyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66400811
N-[[1-(2-piperidin-1-ylethyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66401991
N-[[1-(2-methylpropyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66400804
N-ethyl-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide
CID 66401597
1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone
CID 66403739
methyl 4-(4-methyl-2-oxo-1-pyridinyl)butanoate
CID 62960871
methyl 4-(4-bromoindol-1-yl)butanoate
CID 115351462

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate (CID 66403352) is methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate is COC(=O)CCCn1cccc1CNC(C)C.
What is the InChIKey of methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate?
The InChIKey is ITBLHJOBFOALNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-11(2)14-10-12-6-4-8-15(12)9-5-7-13(16)17-3/h4,6,8,11,14H,5,7,9-10H2,1-3H3.
What are the key properties of methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate?
methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate has a molecular weight of 238.33 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 66403352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).