(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C16H25NO3 — CID 737378

IUPAC(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C(=O)N3CCCCCC3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C16H25NO3/c1-14(2)15(3)8-9-16(14,20-13(15)19)12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyZPMLJOGMSKRRBB-CVEARBPZSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds1

About (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 737378) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID737378
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C(=O)N3CCCCCC3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C16H25NO3/c1-14(2)15(3)8-9-16(14,20-13(15)19)12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyZPMLJOGMSKRRBB-CVEARBPZSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 737378) is (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@@]2(C(=O)N3CCCCCC3)CC[C@]1(C)C(=O)O2.
What is the InChIKey of (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZPMLJOGMSKRRBB-CVEARBPZSA-N. The full InChI is InChI=1S/C16H25NO3/c1-14(2)15(3)8-9-16(14,20-13(15)19)12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 279.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 737378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).