ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate

C9H17NO3 — CID 163773695

IUPACethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C9H17NO3/c1-3-13-9(12)10-5-4-7(2)8(11)6-10/h7-8,11H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyMIOQBSNYFPVNHR-HTQZYQBOSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds1

About ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate

ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate (PubChem CID 163773695) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate
PubChem CID163773695
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C9H17NO3/c1-3-13-9(12)10-5-4-7(2)8(11)6-10/h7-8,11H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyMIOQBSNYFPVNHR-HTQZYQBOSA-N
XLogP0.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate (CID 163773695) is ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](C)[C@H](O)C1.
What is the InChIKey of ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate?
The InChIKey is MIOQBSNYFPVNHR-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-13-9(12)10-5-4-7(2)8(11)6-10/h7-8,11H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate?
ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-hydroxy-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 163773695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).