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

C14H21NO4 — CID 752922

IUPAC(1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C(=O)N3CCOCC3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C14H21NO4/c1-12(2)13(3)4-5-14(12,19-11(13)17)10(16)15-6-8-18-9-7-15/h4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyGLDCHMIAEARYRD-KGLIPLIRSA-N
MW267.32 g/mol
LogP0.97
Rot. Bonds1

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

(1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 752922) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID752922
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C(=O)N3CCOCC3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C14H21NO4/c1-12(2)13(3)4-5-14(12,19-11(13)17)10(16)15-6-8-18-9-7-15/h4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyGLDCHMIAEARYRD-KGLIPLIRSA-N
XLogP0.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (CID 752922) is (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@@]2(C(=O)N3CCOCC3)CC[C@]1(C)C(=O)O2.
What is the InChIKey of (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is GLDCHMIAEARYRD-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H21NO4/c1-12(2)13(3)4-5-14(12,19-11(13)17)10(16)15-6-8-18-9-7-15/h4-9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 267.32 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 752922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).