(3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide

C14H23N3O2 — CID 96526066

IUPAC(3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide
SMILESN#CCN1CCC(CNC(=O)[C@H]2CCCOC2)CC1
InChIInChI=1S/C14H23N3O2/c15-5-8-17-6-3-12(4-7-17)10-16-14(18)13-2-1-9-19-11-13/h12-13H,1-4,6-11H2,(H,16,18)/t13-/m0/s1
InChIKeyOBGXIANCLAUJJY-ZDUSSCGKSA-N
MW265.36 g/mol
LogP0.76
Rot. Bonds4

About (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide

(3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide (PubChem CID 96526066) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide
PubChem CID96526066
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide
SMILESN#CCN1CCC(CNC(=O)[C@H]2CCCOC2)CC1
InChIInChI=1S/C14H23N3O2/c15-5-8-17-6-3-12(4-7-17)10-16-14(18)13-2-1-9-19-11-13/h12-13H,1-4,6-11H2,(H,16,18)/t13-/m0/s1
InChIKeyOBGXIANCLAUJJY-ZDUSSCGKSA-N
XLogP0.76
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide?
The IUPAC name of (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide (CID 96526066) is (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide?
The canonical SMILES for (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide is N#CCN1CCC(CNC(=O)[C@H]2CCCOC2)CC1.
What is the InChIKey of (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide?
The InChIKey is OBGXIANCLAUJJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23N3O2/c15-5-8-17-6-3-12(4-7-17)10-16-14(18)13-2-1-9-19-11-13/h12-13H,1-4,6-11H2,(H,16,18)/t13-/m0/s1.
What are the key properties of (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide?
(3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide has a molecular weight of 265.36 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(cyanomethyl)piperidin-4-yl]methyl]oxane-3-carboxamide is sourced from PubChem (CID 96526066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).