5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid

C12H17NO4 — CID 62966065

IUPAC5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)Cc1ccco1
InChIInChI=1S/C12H17NO4/c1-9(7-12(15)16)6-11(14)13(2)8-10-4-3-5-17-10/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyIIZQPVDWHCJQGP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.74
Rot. Bonds6

About 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid

5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid (PubChem CID 62966065) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
PubChem CID62966065
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)Cc1ccco1
InChIInChI=1S/C12H17NO4/c1-9(7-12(15)16)6-11(14)13(2)8-10-4-3-5-17-10/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyIIZQPVDWHCJQGP-UHFFFAOYSA-N
XLogP1.74
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(furan-2-ylmethyl)-N,3-dimethylbutanamide
CID 58845598
4-amino-N-(furan-2-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120566075
2-[[furan-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61198284
N-(furan-2-ylmethyl)-N-methyl-2-(methylamino)acetamide
CID 43396056
(2R)-2-chloro-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 42554709
N-(furan-2-ylmethyl)-N-methyl-3-piperidin-4-ylbutanamide;hydrochloride
CID 119958310
(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 39242195
(Z)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91989672
2-(1-aminopropan-2-ylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66219613
5-[2-(furan-2-yl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 55155984
2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66234187
5-bromo-N-(furan-2-ylmethyl)-N-methylpentanamide
CID 107908125

Frequently Asked Questions

What is the IUPAC name of 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid (CID 62966065) is 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N(C)Cc1ccco1.
What is the InChIKey of 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is IIZQPVDWHCJQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(7-12(15)16)6-11(14)13(2)8-10-4-3-5-17-10/h3-5,9H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid?
5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62966065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).