(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one

C17H19ClN2O3 — CID 94181962

IUPAC(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N2CCC(c3nc4cc(Cl)ccc4o3)CC2)C(=O)O1
InChIInChI=1S/C17H19ClN2O3/c1-10-8-14(17(21)22-10)20-6-4-11(5-7-20)16-19-13-9-12(18)2-3-15(13)23-16/h2-3,9-11,14H,4-8H2,1H3/t10-,14+/m1/s1
InChIKeyNSZLSMYZBHCMSF-YGRLFVJLSA-N
MW334.80 g/mol
LogP3.36
Rot. Bonds2

About (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one

(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one (PubChem CID 94181962) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one
PubChem CID94181962
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N2CCC(c3nc4cc(Cl)ccc4o3)CC2)C(=O)O1
InChIInChI=1S/C17H19ClN2O3/c1-10-8-14(17(21)22-10)20-6-4-11(5-7-20)16-19-13-9-12(18)2-3-15(13)23-16/h2-3,9-11,14H,4-8H2,1H3/t10-,14+/m1/s1
InChIKeyNSZLSMYZBHCMSF-YGRLFVJLSA-N
XLogP3.36
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one (CID 94181962) is (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one is C[C@@H]1C[C@H](N2CCC(c3nc4cc(Cl)ccc4o3)CC2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one?
The InChIKey is NSZLSMYZBHCMSF-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10-8-14(17(21)22-10)20-6-4-11(5-7-20)16-19-13-9-12(18)2-3-15(13)23-16/h2-3,9-11,14H,4-8H2,1H3/t10-,14+/m1/s1.
What are the key properties of (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one?
(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one has a molecular weight of 334.80 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 94181962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).