5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid

C12H17NO5 — CID 76785911

IUPAC5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO5/c1-7(13-11(16)18-12(2,3)4)8-5-6-9(17-8)10(14)15/h5-7H,1-4H3,(H,13,16)(H,14,15)
InChIKeyMXUCAWFKQDLICZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.56
Rot. Bonds3

About 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid

5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid (PubChem CID 76785911) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid
PubChem CID76785911
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO5/c1-7(13-11(16)18-12(2,3)4)8-5-6-9(17-8)10(14)15/h5-7H,1-4H3,(H,13,16)(H,14,15)
InChIKeyMXUCAWFKQDLICZ-UHFFFAOYSA-N
XLogP2.56
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]furan-2-carboxylic acid
CID 11701995
tert-butyl N-[1-(4,5-dimethylfuran-2-yl)ethyl]carbamate
CID 130495163
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
5-[1-(3-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 106330201
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid
CID 174222257
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
tert-butyl N-[[5-[1-(5-methylfuran-2-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate
CID 71995178
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid (CID 76785911) is 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid is CC(NC(=O)OC(C)(C)C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid?
The InChIKey is MXUCAWFKQDLICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7(13-11(16)18-12(2,3)4)8-5-6-9(17-8)10(14)15/h5-7H,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid?
5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 76785911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).