2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid

C10H19NO3 — CID 83819373

IUPAC2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)CC1CCCNCC1
InChIInChI=1S/C10H19NO3/c12-7-9(10(13)14)6-8-2-1-4-11-5-3-8/h8-9,11-12H,1-7H2,(H,13,14)
InChIKeySHYFDCCTZVGNBU-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.46
Rot. Bonds4

About 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid

2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid (PubChem CID 83819373) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid
PubChem CID83819373
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)CC1CCCNCC1
InChIInChI=1S/C10H19NO3/c12-7-9(10(13)14)6-8-2-1-4-11-5-3-8/h8-9,11-12H,1-7H2,(H,13,14)
InChIKeySHYFDCCTZVGNBU-UHFFFAOYSA-N
XLogP0.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid?
The IUPAC name of 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid (CID 83819373) is 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid is O=C(O)C(CO)CC1CCCNCC1.
What is the InChIKey of 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid?
The InChIKey is SHYFDCCTZVGNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c12-7-9(10(13)14)6-8-2-1-4-11-5-3-8/h8-9,11-12H,1-7H2,(H,13,14).
What are the key properties of 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid?
2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 83819373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).