6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate

C17H23NO3 — CID 79909247

IUPAC6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OC1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23NO3/c1-12-10-13(18)4-5-15(12)16(19)21-14-6-9-20-17(11-14)7-2-3-8-17/h4-5,10,14H,2-3,6-9,11,18H2,1H3
InChIKeyMXFHLAIVQYNGBM-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.23
Rot. Bonds2

About 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate

6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate (PubChem CID 79909247) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate.

Molecular Properties

Compound Name6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate
PubChem CID79909247
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OC1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23NO3/c1-12-10-13(18)4-5-15(12)16(19)21-14-6-9-20-17(11-14)7-2-3-8-17/h4-5,10,14H,2-3,6-9,11,18H2,1H3
InChIKeyMXFHLAIVQYNGBM-UHFFFAOYSA-N
XLogP3.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.23
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

5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate
CID 79908727
6-oxaspiro[4.5]decan-9-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 79912174
2,6-dioxaspiro[4.5]decan-9-yl 5-amino-2-fluorobenzoate
CID 79909001
methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate
CID 106955854
4-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904831
oxetan-3-yl 5-amino-2-methylbenzoate
CID 115669808
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
4-(6-oxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904986
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116602799
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904771
1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 79908990

Frequently Asked Questions

What is the IUPAC name of 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate?
The IUPAC name of 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate (CID 79909247) is 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate.
What is the SMILES notation for 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate?
The canonical SMILES for 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate is Cc1cc(N)ccc1C(=O)OC1CCOC2(CCCC2)C1.
What is the InChIKey of 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate?
The InChIKey is MXFHLAIVQYNGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-10-13(18)4-5-15(12)16(19)21-14-6-9-20-17(11-14)7-2-3-8-17/h4-5,10,14H,2-3,6-9,11,18H2,1H3.
What are the key properties of 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate?
6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate has a molecular weight of 289.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate is sourced from PubChem (CID 79909247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).