4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine

C16H29NO — CID 156519250

IUPAC4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine
SMILESC[C@@H]1CC=C(CCC2(C)CCNCC2)C[C@H](C)O1
InChIInChI=1S/C16H29NO/c1-13-4-5-15(12-14(2)18-13)6-7-16(3)8-10-17-11-9-16/h5,13-14,17H,4,6-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyDGWZAPAKSXCCLH-KGLIPLIRSA-N
MW251.41 g/mol
LogP3.67
Rot. Bonds3

About 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine

4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine (PubChem CID 156519250) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine.

Molecular Properties

Compound Name4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine
PubChem CID156519250
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine
SMILESC[C@@H]1CC=C(CCC2(C)CCNCC2)C[C@H](C)O1
InChIInChI=1S/C16H29NO/c1-13-4-5-15(12-14(2)18-13)6-7-16(3)8-10-17-11-9-16/h5,13-14,17H,4,6-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyDGWZAPAKSXCCLH-KGLIPLIRSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine?
The IUPAC name of 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine (CID 156519250) is 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine.
What is the SMILES notation for 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine?
The canonical SMILES for 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine is C[C@@H]1CC=C(CCC2(C)CCNCC2)C[C@H](C)O1.
What is the InChIKey of 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine?
The InChIKey is DGWZAPAKSXCCLH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29NO/c1-13-4-5-15(12-14(2)18-13)6-7-16(3)8-10-17-11-9-16/h5,13-14,17H,4,6-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine?
4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine has a molecular weight of 251.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine is sourced from PubChem (CID 156519250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).