2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid

C17H21NO6 — CID 163703005

IUPAC2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c1OC(C1CCC(NC(=O)O)CC1)O2
InChIInChI=1S/C17H21NO6/c1-8-7-12(15(19)20)9(2)14-13(8)23-16(24-14)10-3-5-11(6-4-10)18-17(21)22/h7,10-11,16,18H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKCQSRRUACYVNAR-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.93
Rot. Bonds3

About 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid

2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 163703005) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID163703005
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c1OC(C1CCC(NC(=O)O)CC1)O2
InChIInChI=1S/C17H21NO6/c1-8-7-12(15(19)20)9(2)14-13(8)23-16(24-14)10-3-5-11(6-4-10)18-17(21)22/h7,10-11,16,18H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKCQSRRUACYVNAR-UHFFFAOYSA-N
XLogP2.93
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418
4-chloro-3-(cyclohexylamino)-2,5-dimethylbenzoic acid
CID 89052632
[4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
CID 126482203
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
[4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]cyclohexyl]carbamic acid
CID 126482229
(1-formylpiperidin-4-yl)carbamic acid
CID 23075371
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
[4-[(5-carbamoyl-6-methoxy-3-methyl-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 67217967
2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid
CID 63361645
(4-iodocyclohexyl)carbamic acid
CID 68625935
[4-(iodomethyl)cyclohexyl]carbamic acid
CID 89239782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 163703005) is 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1cc(C(=O)O)c(C)c2c1OC(C1CCC(NC(=O)O)CC1)O2.
What is the InChIKey of 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is KCQSRRUACYVNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-8-7-12(15(19)20)9(2)14-13(8)23-16(24-14)10-3-5-11(6-4-10)18-17(21)22/h7,10-11,16,18H,3-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid?
2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxyamino)cyclohexyl]-4,7-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 163703005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).