2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid

C10H16N2O2 — CID 116959709

IUPAC2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc[nH]c1
InChIInChI=1S/C10H16N2O2/c1-3-8(10(13)14)9(11-2)7-4-5-12-6-7/h4-6,8-9,11-12H,3H2,1-2H3,(H,13,14)
InChIKeyVOFHDJDOHUYNDW-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.39
Rot. Bonds5

About 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid

2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid (PubChem CID 116959709) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
PubChem CID116959709
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc[nH]c1
InChIInChI=1S/C10H16N2O2/c1-3-8(10(13)14)9(11-2)7-4-5-12-6-7/h4-6,8-9,11-12H,3H2,1-2H3,(H,13,14)
InChIKeyVOFHDJDOHUYNDW-UHFFFAOYSA-N
XLogP1.39
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959736
2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate
CID 116960470
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676
2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705
2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
CID 116959728
2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959731
2-(1H-pyrrol-3-yl)butanenitrile
CID 116834273
2-acetamido-2-(1H-pyrrol-3-yl)acetic acid
CID 14212860
tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116861272
(2R)-2-methoxy-2-(1H-pyrrol-3-yl)acetic acid
CID 170443503
N-methyl-2-(1H-pyrrol-3-yl)butan-1-amine
CID 116964699

Frequently Asked Questions

What is the IUPAC name of 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid (CID 116959709) is 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1cc[nH]c1.
What is the InChIKey of 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid?
The InChIKey is VOFHDJDOHUYNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-8(10(13)14)9(11-2)7-4-5-12-6-7/h4-6,8-9,11-12H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid?
2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 116959709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).