1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid

C12H17NO3 — CID 116912095

IUPAC1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(N(C)C)C2(C(=O)O)CC2)o1
InChIInChI=1S/C12H17NO3/c1-8-4-5-9(16-8)10(13(2)3)12(6-7-12)11(14)15/h4-5,10H,6-7H2,1-3H3,(H,14,15)
InChIKeyBZSSKTHLUSXFSO-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.06
Rot. Bonds4

About 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid

1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116912095) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116912095
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(N(C)C)C2(C(=O)O)CC2)o1
InChIInChI=1S/C12H17NO3/c1-8-4-5-9(16-8)10(13(2)3)12(6-7-12)11(14)15/h4-5,10H,6-7H2,1-3H3,(H,14,15)
InChIKeyBZSSKTHLUSXFSO-UHFFFAOYSA-N
XLogP2.06
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912071
1-[(2,4-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912073
(3R)-3-(5-methylfuran-2-yl)butanoic acid
CID 28791563
3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
CID 116912879
1-[methyl-[(5-methylfuran-2-yl)methyl]amino]cyclopentane-1-carboxylic acid
CID 114990412
N',N'-dimethyl-2-(5-methylfuran-2-yl)propanehydrazide
CID 116848155
3-ethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064379
4-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 115292996
3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid
CID 115185022
N-[1-(5-methylfuran-2-yl)ethyl]prop-2-enamide
CID 43697663
N,N-dimethyl-1-(5-methylfuran-2-yl)propan-1-amine
CID 145352645
methyl 1-[dimethylamino-(4-methoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 116912762

Frequently Asked Questions

What is the IUPAC name of 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid (CID 116912095) is 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid is Cc1ccc(C(N(C)C)C2(C(=O)O)CC2)o1.
What is the InChIKey of 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BZSSKTHLUSXFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-4-5-9(16-8)10(13(2)3)12(6-7-12)11(14)15/h4-5,10H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid?
1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethylamino-(5-methylfuran-2-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116912095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).