2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid

C16H29NO3 — CID 64526346

IUPAC2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid
SMILESCCCC1CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C16H29NO3/c1-2-7-14-12-16(8-11-20-14,13-15(18)19)17-9-5-3-4-6-10-17/h14H,2-13H2,1H3,(H,18,19)
InChIKeyWLZNVUNUMXYRMY-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.06
Rot. Bonds5

About 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid

2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid (PubChem CID 64526346) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid
PubChem CID64526346
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid
SMILESCCCC1CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C16H29NO3/c1-2-7-14-12-16(8-11-20-14,13-15(18)19)17-9-5-3-4-6-10-17/h14H,2-13H2,1H3,(H,18,19)
InChIKeyWLZNVUNUMXYRMY-UHFFFAOYSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid (CID 64526346) is 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid is CCCC1CC(CC(=O)O)(N2CCCCCC2)CCO1.
What is the InChIKey of 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid?
The InChIKey is WLZNVUNUMXYRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-2-7-14-12-16(8-11-20-14,13-15(18)19)17-9-5-3-4-6-10-17/h14H,2-13H2,1H3,(H,18,19).
What are the key properties of 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid?
2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid has a molecular weight of 283.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-2-propyloxan-4-yl]acetic acid is sourced from PubChem (CID 64526346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).