3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide

C12H22N2O3 — CID 58456130

IUPAC3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide
SMILESCC(C)C1(O)CCCN(C(=O)CC(N)=O)CC1
InChIInChI=1S/C12H22N2O3/c1-9(2)12(17)4-3-6-14(7-5-12)11(16)8-10(13)15/h9,17H,3-8H2,1-2H3,(H2,13,15)
InChIKeyUXLPRMZEVHMSMW-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.26
Rot. Bonds3

About 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide

3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide (PubChem CID 58456130) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide
PubChem CID58456130
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide
SMILESCC(C)C1(O)CCCN(C(=O)CC(N)=O)CC1
InChIInChI=1S/C12H22N2O3/c1-9(2)12(17)4-3-6-14(7-5-12)11(16)8-10(13)15/h9,17H,3-8H2,1-2H3,(H2,13,15)
InChIKeyUXLPRMZEVHMSMW-UHFFFAOYSA-N
XLogP0.26
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide?
The IUPAC name of 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide (CID 58456130) is 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide?
The canonical SMILES for 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide is CC(C)C1(O)CCCN(C(=O)CC(N)=O)CC1.
What is the InChIKey of 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide?
The InChIKey is UXLPRMZEVHMSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)12(17)4-3-6-14(7-5-12)11(16)8-10(13)15/h9,17H,3-8H2,1-2H3,(H2,13,15).
What are the key properties of 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide?
3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide has a molecular weight of 242.32 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-propan-2-ylazepan-1-yl)-3-oxopropanamide is sourced from PubChem (CID 58456130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).