(2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid

C16H20ClNO4 — CID 162436383

IUPAC(2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N)CC1)O2
InChIInChI=1S/C16H20ClNO4/c1-8-11(15(19)20)7-12(17)14-13(8)21-16(2,22-14)9-3-5-10(18)6-4-9/h7,9-10H,3-6,18H2,1-2H3,(H,19,20)/t9?,10?,16-/m1/s1
InChIKeyQLOQFKWQXSOQRI-UDUZUONDSA-N
MW325.79 g/mol
LogP3.35
Rot. Bonds2

About (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid

(2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 162436383) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID162436383
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N)CC1)O2
InChIInChI=1S/C16H20ClNO4/c1-8-11(15(19)20)7-12(17)14-13(8)21-16(2,22-14)9-3-5-10(18)6-4-9/h7,9-10H,3-6,18H2,1-2H3,(H,19,20)/t9?,10?,16-/m1/s1
InChIKeyQLOQFKWQXSOQRI-UDUZUONDSA-N
XLogP3.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 162436383) is (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1O[C@@](C)(C1CCC(N)CC1)O2.
What is the InChIKey of (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is QLOQFKWQXSOQRI-UDUZUONDSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-8-11(15(19)20)7-12(17)14-13(8)21-16(2,22-14)9-3-5-10(18)6-4-9/h7,9-10H,3-6,18H2,1-2H3,(H,19,20)/t9?,10?,16-/m1/s1.
What are the key properties of (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
(2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminocyclohexyl)-7-chloro-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 162436383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).