1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid

C13H15NO4 — CID 117375603

IUPAC1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid
SMILESCOC(=O)Nc1ccc(C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H15NO4/c1-18-12(17)14-10-5-3-9(4-6-10)13(11(15)16)7-2-8-13/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyBGKYJIPOUOJOSC-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.37
Rot. Bonds3

About 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid

1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117375603) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117375603
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid
SMILESCOC(=O)Nc1ccc(C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H15NO4/c1-18-12(17)14-10-5-3-9(4-6-10)13(11(15)16)7-2-8-13/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyBGKYJIPOUOJOSC-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-(cyclopropanecarbonylamino)phenyl]cyclobutane-1-carboxylic acid
CID 90488138
1-(4-anilinophenyl)cyclobutane-1-carboxylic acid
CID 82537404
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
methyl N-[4-[[2-(1-aminocyclobutyl)acetyl]amino]phenyl]carbamate
CID 79854067
1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112558536
1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912949
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid (CID 117375603) is 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid is COC(=O)Nc1ccc(C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is BGKYJIPOUOJOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-12(17)14-10-5-3-9(4-6-10)13(11(15)16)7-2-8-13/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117375603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).