1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate

C16H20ClNO3 — CID 102899775

IUPAC1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCC2CCC3(CCCC3)O2)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c17-14-9-11(18)3-4-13(14)15(19)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10,18H2
InChIKeyAVAGKPXQRXRXEZ-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.57
Rot. Bonds3

About 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate

1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate (PubChem CID 102899775) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate
PubChem CID102899775
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCC2CCC3(CCCC3)O2)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c17-14-9-11(18)3-4-13(14)15(19)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10,18H2
InChIKeyAVAGKPXQRXRXEZ-UHFFFAOYSA-N
XLogP3.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125
1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 102899793
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896214
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61236477
2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027375
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786

Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate?
The IUPAC name of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate (CID 102899775) is 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate?
The canonical SMILES for 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate is Nc1ccc(C(=O)OCC2CCC3(CCCC3)O2)c(Cl)c1.
What is the InChIKey of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate?
The InChIKey is AVAGKPXQRXRXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-14-9-11(18)3-4-13(14)15(19)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10,18H2.
What are the key properties of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate?
1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate has a molecular weight of 309.79 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 102899775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).