2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid

C19H24N2O6 — CID 120532904

IUPAC2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C19H24N2O6/c22-17(21-14-6-4-2-1-3-5-13(14)19(24)25)10-20-18(23)12-7-8-15-16(9-12)27-11-26-15/h7-9,13-14H,1-6,10-11H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyVKFZPNWCPJUOLM-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.68
Rot. Bonds5

About 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid

2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid (PubChem CID 120532904) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
PubChem CID120532904
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C19H24N2O6/c22-17(21-14-6-4-2-1-3-5-13(14)19(24)25)10-20-18(23)12-7-8-15-16(9-12)27-11-26-15/h7-9,13-14H,1-6,10-11H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyVKFZPNWCPJUOLM-UHFFFAOYSA-N
XLogP1.68
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678706
N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4055032
trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 842313
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513102
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17439553
N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 47093414
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid (CID 120532904) is 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid is O=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CCCCCCC1C(=O)O.
What is the InChIKey of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid?
The InChIKey is VKFZPNWCPJUOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c22-17(21-14-6-4-2-1-3-5-13(14)19(24)25)10-20-18(23)12-7-8-15-16(9-12)27-11-26-15/h7-9,13-14H,1-6,10-11H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid?
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 120532904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).