5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid

C15H21NO4 — CID 120527275

IUPAC5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1(C(=O)NCc2ccc(C(=O)O)o2)CCCCCC1
InChIInChI=1S/C15H21NO4/c1-15(8-4-2-3-5-9-15)14(19)16-10-11-6-7-12(20-11)13(17)18/h6-7H,2-5,8-10H2,1H3,(H,16,19)(H,17,18)
InChIKeySWRHJNMJTLRIRR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.95
Rot. Bonds4

About 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 120527275) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID120527275
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1(C(=O)NCc2ccc(C(=O)O)o2)CCCCCC1
InChIInChI=1S/C15H21NO4/c1-15(8-4-2-3-5-9-15)14(19)16-10-11-6-7-12(20-11)13(17)18/h6-7H,2-5,8-10H2,1H3,(H,16,19)(H,17,18)
InChIKeySWRHJNMJTLRIRR-UHFFFAOYSA-N
XLogP2.95
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(1-morpholin-4-ylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 90652941
5-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 107175730
5-[[(1-thiophen-2-ylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246078
5-[[(1-hydroxycyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 65107448
N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 107231871
5-[[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]amino]methyl]furan-2-carboxylic acid
CID 119245882
5-[(adamantane-1-carbonylamino)methyl]furan-2-carboxylic acid
CID 119245737
5-[[(1-methyl-4-phenylpiperidine-4-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 90652511
N-[[4-(2-aminoethyl)phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 106827980
5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid
CID 75356375
5-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 113475840
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid (CID 120527275) is 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid is CC1(C(=O)NCc2ccc(C(=O)O)o2)CCCCCC1.
What is the InChIKey of 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is SWRHJNMJTLRIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(8-4-2-3-5-9-15)14(19)16-10-11-6-7-12(20-11)13(17)18/h6-7H,2-5,8-10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 120527275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).