3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one

C23H27ClN2O3 — CID 92571892

IUPAC3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one
SMILESO=C(N1CCC[C@@H](n2c(=O)oc3ccc(Cl)cc32)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27ClN2O3/c24-17-3-4-20-19(9-17)26(22(28)29-20)18-2-1-5-25(13-18)21(27)23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,18H,1-2,5-8,10-13H2/t14?,15?,16?,18-,23?/m1/s1
InChIKeyWALAHCADDFMUTC-FBXSJCODSA-N
MW414.93 g/mol
LogP4.63
Rot. Bonds2

About 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one

3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one (PubChem CID 92571892) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one
PubChem CID92571892
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one
SMILESO=C(N1CCC[C@@H](n2c(=O)oc3ccc(Cl)cc32)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27ClN2O3/c24-17-3-4-20-19(9-17)26(22(28)29-20)18-2-1-5-25(13-18)21(27)23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,18H,1-2,5-8,10-13H2/t14?,15?,16?,18-,23?/m1/s1
InChIKeyWALAHCADDFMUTC-FBXSJCODSA-N
XLogP4.63
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one (CID 92571892) is 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one is O=C(N1CCC[C@@H](n2c(=O)oc3ccc(Cl)cc32)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one?
The InChIKey is WALAHCADDFMUTC-FBXSJCODSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c24-17-3-4-20-19(9-17)26(22(28)29-20)18-2-1-5-25(13-18)21(27)23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,18H,1-2,5-8,10-13H2/t14?,15?,16?,18-,23?/m1/s1.
What are the key properties of 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one?
3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one has a molecular weight of 414.93 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 92571892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).