3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one

C17H22N2O3 — CID 124787661

IUPAC3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1[C@H]1CCCN(C[C@H]2CCOC2)C1
InChIInChI=1S/C17H22N2O3/c20-17-19(15-5-1-2-6-16(15)22-17)14-4-3-8-18(11-14)10-13-7-9-21-12-13/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14+/m1/s1
InChIKeyDLCHUJATCCOBPN-KGLIPLIRSA-N
MW302.37 g/mol
LogP2.27
Rot. Bonds3

About 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one

3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one (PubChem CID 124787661) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
PubChem CID124787661
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1[C@H]1CCCN(C[C@H]2CCOC2)C1
InChIInChI=1S/C17H22N2O3/c20-17-19(15-5-1-2-6-16(15)22-17)14-4-3-8-18(11-14)10-13-7-9-21-12-13/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14+/m1/s1
InChIKeyDLCHUJATCCOBPN-KGLIPLIRSA-N
XLogP2.27
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one (CID 124787661) is 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1[C@H]1CCCN(C[C@H]2CCOC2)C1.
What is the InChIKey of 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is DLCHUJATCCOBPN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-17-19(15-5-1-2-6-16(15)22-17)14-4-3-8-18(11-14)10-13-7-9-21-12-13/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14+/m1/s1.
What are the key properties of 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 124787661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).