4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid

C16H21NO4 — CID 120672796

IUPAC4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC2CCCc3occc32)CC1
InChIInChI=1S/C16H21NO4/c18-15(10-4-6-11(7-5-10)16(19)20)17-13-2-1-3-14-12(13)8-9-21-14/h8-11,13H,1-7H2,(H,17,18)(H,19,20)
InChIKeyCMHVPMWBMOUXKN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.66
Rot. Bonds3

About 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid

4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 120672796) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID120672796
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC2CCCc3occc32)CC1
InChIInChI=1S/C16H21NO4/c18-15(10-4-6-11(7-5-10)16(19)20)17-13-2-1-3-14-12(13)8-9-21-14/h8-11,13H,1-7H2,(H,17,18)(H,19,20)
InChIKeyCMHVPMWBMOUXKN-UHFFFAOYSA-N
XLogP2.66
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964092
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
2-(prop-2-ynylamino)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 79287688
(2S)-2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 61274318
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)formamide
CID 64990494
1-(2-hydroxycyclohexyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 110933290
5-(cyclopropanecarbonylamino)-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]thiophene-2-carboxamide
CID 97004987
(2R)-1-methylsulfonyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-2-carboxamide
CID 97001011
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
6-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 100650137
1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 60940744
2-(butan-2-ylamino)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 61273578

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 120672796) is 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NC2CCCc3occc32)CC1.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is CMHVPMWBMOUXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(10-4-6-11(7-5-10)16(19)20)17-13-2-1-3-14-12(13)8-9-21-14/h8-11,13H,1-7H2,(H,17,18)(H,19,20).
What are the key properties of 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).