1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid

C16H21NO4 — CID 60940744

IUPAC1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCC1)NC1CCCc2occc21
InChIInChI=1S/C16H21NO4/c18-14(10-16(15(19)20)7-1-2-8-16)17-12-4-3-5-13-11(12)6-9-21-13/h6,9,12H,1-5,7-8,10H2,(H,17,18)(H,19,20)
InChIKeyCWLLHGMLQFCQMH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds4

About 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid

1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid (PubChem CID 60940744) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid
PubChem CID60940744
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCC1)NC1CCCc2occc21
InChIInChI=1S/C16H21NO4/c18-14(10-16(15(19)20)7-1-2-8-16)17-12-4-3-5-13-11(12)6-9-21-13/h6,9,12H,1-5,7-8,10H2,(H,17,18)(H,19,20)
InChIKeyCWLLHGMLQFCQMH-UHFFFAOYSA-N
XLogP2.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-(aminomethyl)cyclobutyl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 81172884
2-(4-iodophenoxy)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 78849389
4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid
CID 75513274
2-(prop-2-ynylamino)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 79287688
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 78898081
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672796
2-(butan-2-ylamino)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 61273578
2-(4-ethylphenoxy)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 86923843
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
4-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxane-4-carboxamide
CID 115294623
2-[benzenesulfonyl(methyl)amino]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 71942327
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid (CID 60940744) is 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCC1)NC1CCCc2occc21.
What is the InChIKey of 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is CWLLHGMLQFCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-14(10-16(15(19)20)7-1-2-8-16)17-12-4-3-5-13-11(12)6-9-21-13/h6,9,12H,1-5,7-8,10H2,(H,17,18)(H,19,20).
What are the key properties of 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid?
1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 60940744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).