butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate

C13H25NO5 — CID 171569332

IUPACbutyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(C)C(OC)(OC)C(O)C1
InChIInChI=1S/C13H25NO5/c1-5-6-7-19-12(16)14-8-10(2)13(17-3,18-4)11(15)9-14/h10-11,15H,5-9H2,1-4H3
InChIKeyMYXVUGQIGQWOSJ-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.22
Rot. Bonds5

About butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate

butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate (PubChem CID 171569332) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
PubChem CID171569332
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Namebutyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(C)C(OC)(OC)C(O)C1
InChIInChI=1S/C13H25NO5/c1-5-6-7-19-12(16)14-8-10(2)13(17-3,18-4)11(15)9-14/h10-11,15H,5-9H2,1-4H3
InChIKeyMYXVUGQIGQWOSJ-UHFFFAOYSA-N
XLogP1.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl aziridine-1-carboxylate
CID 12641
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate
CID 175821618
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
CID 67068549

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate?
The IUPAC name of butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate (CID 171569332) is butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate?
The canonical SMILES for butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate is CCCCOC(=O)N1CC(C)C(OC)(OC)C(O)C1.
What is the InChIKey of butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate?
The InChIKey is MYXVUGQIGQWOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-5-6-7-19-12(16)14-8-10(2)13(17-3,18-4)11(15)9-14/h10-11,15H,5-9H2,1-4H3.
What are the key properties of butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate?
butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate has a molecular weight of 275.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 171569332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).