3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid

C17H21NO5 — CID 129468061

IUPAC3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(=O)N[C@@H]2CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C17H21NO5/c1-11-6-12(8-13(7-11)16(20)21)15(19)18-14-2-4-23-17(9-14)3-5-22-10-17/h6-8,14H,2-5,9-10H2,1H3,(H,18,19)(H,20,21)/t14-,17-/m1/s1
InChIKeyBNUFPPGEHMDDBP-RHSMWYFYSA-N
MW319.36 g/mol
LogP1.76
Rot. Bonds3

About 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid

3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid (PubChem CID 129468061) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
PubChem CID129468061
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(=O)N[C@@H]2CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C17H21NO5/c1-11-6-12(8-13(7-11)16(20)21)15(19)18-14-2-4-23-17(9-14)3-5-22-10-17/h6-8,14H,2-5,9-10H2,1H3,(H,18,19)(H,20,21)/t14-,17-/m1/s1
InChIKeyBNUFPPGEHMDDBP-RHSMWYFYSA-N
XLogP1.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid?
The IUPAC name of 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid (CID 129468061) is 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(C(=O)N[C@@H]2CCO[C@]3(CCOC3)C2)c1.
What is the InChIKey of 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid?
The InChIKey is BNUFPPGEHMDDBP-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11-6-12(8-13(7-11)16(20)21)15(19)18-14-2-4-23-17(9-14)3-5-22-10-17/h6-8,14H,2-5,9-10H2,1H3,(H,18,19)(H,20,21)/t14-,17-/m1/s1.
What are the key properties of 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid?
3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 129468061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).