(2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one

C19H26N2O4 — CID 99702798

IUPAC(2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H]1COCCN1C(=O)c1noc2c1CCCCC2
InChIInChI=1S/C19H26N2O4/c22-16-8-5-4-6-13(16)15-12-24-11-10-21(15)19(23)18-14-7-2-1-3-9-17(14)25-20-18/h13,15H,1-12H2/t13-,15-/m1/s1
InChIKeyMYHQWOJUQRYBBO-UKRRQHHQSA-N
MW346.43 g/mol
LogP2.54
Rot. Bonds2

About (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one

(2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one (PubChem CID 99702798) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one
PubChem CID99702798
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H]1COCCN1C(=O)c1noc2c1CCCCC2
InChIInChI=1S/C19H26N2O4/c22-16-8-5-4-6-13(16)15-12-24-11-10-21(15)19(23)18-14-7-2-1-3-9-17(14)25-20-18/h13,15H,1-12H2/t13-,15-/m1/s1
InChIKeyMYHQWOJUQRYBBO-UKRRQHHQSA-N
XLogP2.54
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one (CID 99702798) is (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@H]1COCCN1C(=O)c1noc2c1CCCCC2.
What is the InChIKey of (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one?
The InChIKey is MYHQWOJUQRYBBO-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-16-8-5-4-6-13(16)15-12-24-11-10-21(15)19(23)18-14-7-2-1-3-9-17(14)25-20-18/h13,15H,1-12H2/t13-,15-/m1/s1.
What are the key properties of (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one?
(2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one has a molecular weight of 346.43 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)morpholin-3-yl]cyclohexan-1-one is sourced from PubChem (CID 99702798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).