(1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate

C16H21NO3 — CID 164677333

IUPAC(1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate
SMILESCC(OC(=O)N1CCCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(15(18)14-9-5-4-6-10-14)20-16(19)17-11-7-2-3-8-12-17/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyNXQYQCAERDCKCQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.27
Rot. Bonds3

About (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate

(1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate (PubChem CID 164677333) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate
PubChem CID164677333
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate
SMILESCC(OC(=O)N1CCCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(15(18)14-9-5-4-6-10-14)20-16(19)17-11-7-2-3-8-12-17/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyNXQYQCAERDCKCQ-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate (CID 164677333) is (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate is CC(OC(=O)N1CCCCCC1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate?
The InChIKey is NXQYQCAERDCKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13(15(18)14-9-5-4-6-10-14)20-16(19)17-11-7-2-3-8-12-17/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate?
(1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) azepane-1-carboxylate is sourced from PubChem (CID 164677333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).