2-(furan-3-ylmethylamino)-2-methylpropanoic acid

C9H13NO3 — CID 83171452

IUPAC2-(furan-3-ylmethylamino)-2-methylpropanoic acid
SMILESCC(C)(NCc1ccoc1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-9(2,8(11)12)10-5-7-3-4-13-6-7/h3-4,6,10H,5H2,1-2H3,(H,11,12)
InChIKeySBPIFPIBFIAKLO-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.23
Rot. Bonds4

About 2-(furan-3-ylmethylamino)-2-methylpropanoic acid

2-(furan-3-ylmethylamino)-2-methylpropanoic acid (PubChem CID 83171452) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(furan-3-ylmethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethylamino)-2-methylpropanoic acid
PubChem CID83171452
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(furan-3-ylmethylamino)-2-methylpropanoic acid
SMILESCC(C)(NCc1ccoc1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-9(2,8(11)12)10-5-7-3-4-13-6-7/h3-4,6,10H,5H2,1-2H3,(H,11,12)
InChIKeySBPIFPIBFIAKLO-UHFFFAOYSA-N
XLogP1.23
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(furan-3-ylmethylamino)-2-methylpropanoate
CID 63204726
3-(furan-3-ylmethylamino)-3-methylbutan-1-ol
CID 115655869
N-(furan-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
CID 62998644
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
3-ethyl-N-(furan-3-ylmethyl)pentan-3-amine
CID 65039941
2-methyl-2-[(4-phenylphenyl)methylamino]propanoic acid
CID 65265422
2-(furan-3-ylmethylamino)acetic acid
CID 63204531
3-(furan-3-ylmethylamino)-3-methylpentan-1-ol
CID 115699077
2-cyclopropyl-2-(furan-3-ylmethylamino)propan-1-ol
CID 115685163
2-[furan-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 61426806
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
2-(furan-3-carbonylamino)-2-methylpropanoic acid
CID 61262985

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(furan-3-ylmethylamino)-2-methylpropanoic acid (CID 83171452) is 2-(furan-3-ylmethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(furan-3-ylmethylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(furan-3-ylmethylamino)-2-methylpropanoic acid is CC(C)(NCc1ccoc1)C(=O)O.
What is the InChIKey of 2-(furan-3-ylmethylamino)-2-methylpropanoic acid?
The InChIKey is SBPIFPIBFIAKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(2,8(11)12)10-5-7-3-4-13-6-7/h3-4,6,10H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(furan-3-ylmethylamino)-2-methylpropanoic acid?
2-(furan-3-ylmethylamino)-2-methylpropanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 83171452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).