[4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid

C14H17NO3 — CID 175312979

IUPAC[4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(CCc1cccc2ccoc12)NC(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2,15-13(16)17)8-6-10-4-3-5-11-7-9-18-12(10)11/h3-5,7,9,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyNEHIIFAAUSMPEG-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.41
Rot. Bonds4

About [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid

[4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid (PubChem CID 175312979) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid
PubChem CID175312979
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(CCc1cccc2ccoc12)NC(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2,15-13(16)17)8-6-10-4-3-5-11-7-9-18-12(10)11/h3-5,7,9,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyNEHIIFAAUSMPEG-UHFFFAOYSA-N
XLogP3.41
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 68789907
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7-pentyl-1-benzofuran
CID 90916397
1-benzofuran-7-ol;methylcarbamic acid
CID 70538977
[4-[4-(aminomethyl)phenyl]-2-methylbutan-2-yl]carbamic acid
CID 174694781
2-(1-benzofuran-7-yl)ethanesulfonyl chloride
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3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid
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2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
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1-(1-benzofuran-7-yl)-N-methylpropan-2-amine;hydrochloride
CID 132988801
7-(2-methylpentan-2-yl)-1-benzofuran
CID 130310594
2-[[4-(2-methoxyphenyl)-2-methylbutan-2-yl]amino]-2-oxoacetic acid
CID 94694724

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid?
The IUPAC name of [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid (CID 175312979) is [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid is CC(C)(CCc1cccc2ccoc12)NC(=O)O.
What is the InChIKey of [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid?
The InChIKey is NEHIIFAAUSMPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,15-13(16)17)8-6-10-4-3-5-11-7-9-18-12(10)11/h3-5,7,9,15H,6,8H2,1-2H3,(H,16,17).
What are the key properties of [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid?
[4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid has a molecular weight of 247.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-7-yl)-2-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 175312979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).