(3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one

C14H22N4O2 — CID 98761633

IUPAC(3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one
SMILESCc1nc(C)n(C[C@H]2CCCN([C@H]3CCOC3=O)C2)n1
InChIInChI=1S/C14H22N4O2/c1-10-15-11(2)18(16-10)9-12-4-3-6-17(8-12)13-5-7-20-14(13)19/h12-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyDLMXBMDBBGTKIB-STQMWFEESA-N
MW278.36 g/mol
LogP0.92
Rot. Bonds3

About (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one

(3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one (PubChem CID 98761633) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one
PubChem CID98761633
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one
SMILESCc1nc(C)n(C[C@H]2CCCN([C@H]3CCOC3=O)C2)n1
InChIInChI=1S/C14H22N4O2/c1-10-15-11(2)18(16-10)9-12-4-3-6-17(8-12)13-5-7-20-14(13)19/h12-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyDLMXBMDBBGTKIB-STQMWFEESA-N
XLogP0.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one?
The IUPAC name of (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one (CID 98761633) is (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one is Cc1nc(C)n(C[C@H]2CCCN([C@H]3CCOC3=O)C2)n1.
What is the InChIKey of (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one?
The InChIKey is DLMXBMDBBGTKIB-STQMWFEESA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-15-11(2)18(16-10)9-12-4-3-6-17(8-12)13-5-7-20-14(13)19/h12-13H,3-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one?
(3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one has a molecular weight of 278.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one is sourced from PubChem (CID 98761633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).