6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

C22H23ClN2O5 — CID 110154997

IUPAC6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESC[C@]1(O)CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C22H23ClN2O5/c1-22(28)10-12-24(14-19(22)29-16-5-3-2-4-6-16)20(26)9-11-25-17-8-7-15(23)13-18(17)30-21(25)27/h2-8,13,19,28H,9-12,14H2,1H3/t19-,22-/m0/s1
InChIKeyAAYILJSVDRVSAN-UGKGYDQZSA-N
MW430.89 g/mol
LogP3.07
Rot. Bonds5

About 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 110154997) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID110154997
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESC[C@]1(O)CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C22H23ClN2O5/c1-22(28)10-12-24(14-19(22)29-16-5-3-2-4-6-16)20(26)9-11-25-17-8-7-15(23)13-18(17)30-21(25)27/h2-8,13,19,28H,9-12,14H2,1H3/t19-,22-/m0/s1
InChIKeyAAYILJSVDRVSAN-UGKGYDQZSA-N
XLogP3.07
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (CID 110154997) is 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is C[C@]1(O)CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@@H]1Oc1ccccc1.
What is the InChIKey of 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is AAYILJSVDRVSAN-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-22(28)10-12-24(14-19(22)29-16-5-3-2-4-6-16)20(26)9-11-25-17-8-7-15(23)13-18(17)30-21(25)27/h2-8,13,19,28H,9-12,14H2,1H3/t19-,22-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 430.89 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 110154997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).