5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid

C12H16N2O4 — CID 113406745

IUPAC5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)o1)C(=O)NC1CC1
InChIInChI=1S/C12H16N2O4/c1-7(11(15)14-8-2-3-8)13-6-9-4-5-10(18-9)12(16)17/h4-5,7-8,13H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyUJCMVVQZAXRLPQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.73
Rot. Bonds6

About 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid

5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid (PubChem CID 113406745) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid
PubChem CID113406745
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)o1)C(=O)NC1CC1
InChIInChI=1S/C12H16N2O4/c1-7(11(15)14-8-2-3-8)13-6-9-4-5-10(18-9)12(16)17/h4-5,7-8,13H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyUJCMVVQZAXRLPQ-UHFFFAOYSA-N
XLogP0.73
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[cyclopropyl(phenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 63316651
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
5-[[[1-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]furan-2-carboxylic acid
CID 107251769
N-cyclopentyl-2-[(4-methylphenyl)methylamino]propanamide
CID 43083735
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892
N-cyclopropyl-2-[(2,6-dimethylphenyl)methylamino]propanamide
CID 112700004
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
CID 63317201
5-[(1-morpholin-4-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317091
N-cyclopropyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 115672820
5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 63317622
5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
CID 63316509

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid (CID 113406745) is 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid is CC(NCc1ccc(C(=O)O)o1)C(=O)NC1CC1.
What is the InChIKey of 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is UJCMVVQZAXRLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(11(15)14-8-2-3-8)13-6-9-4-5-10(18-9)12(16)17/h4-5,7-8,13H,2-3,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid?
5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 113406745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).