(5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate

C14H18ClNO3 — CID 116523259

IUPAC(5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate
SMILESCC1(C)CCC(COC(=O)c2c(N)cccc2Cl)O1
InChIInChI=1S/C14H18ClNO3/c1-14(2)7-6-9(19-14)8-18-13(17)12-10(15)4-3-5-11(12)16/h3-5,9H,6-8,16H2,1-2H3
InChIKeyPCIJKGQGHZTLOX-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.04
Rot. Bonds3

About (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate

(5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate (PubChem CID 116523259) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name(5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate
PubChem CID116523259
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate
SMILESCC1(C)CCC(COC(=O)c2c(N)cccc2Cl)O1
InChIInChI=1S/C14H18ClNO3/c1-14(2)7-6-9(19-14)8-18-13(17)12-10(15)4-3-5-11(12)16/h3-5,9H,6-8,16H2,1-2H3
InChIKeyPCIJKGQGHZTLOX-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate?
The IUPAC name of (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate (CID 116523259) is (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate?
The canonical SMILES for (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate is CC1(C)CCC(COC(=O)c2c(N)cccc2Cl)O1.
What is the InChIKey of (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate?
The InChIKey is PCIJKGQGHZTLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(2)7-6-9(19-14)8-18-13(17)12-10(15)4-3-5-11(12)16/h3-5,9H,6-8,16H2,1-2H3.
What are the key properties of (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate?
(5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate has a molecular weight of 283.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyloxolan-2-yl)methyl 2-amino-6-chlorobenzoate is sourced from PubChem (CID 116523259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).