methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate

C14H25NO4 — CID 138036356

IUPACmethyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate
SMILESCCC(C)OCC(=O)N1CC[C@H](C(=O)OC)[C@H](C)C1
InChIInChI=1S/C14H25NO4/c1-5-11(3)19-9-13(16)15-7-6-12(10(2)8-15)14(17)18-4/h10-12H,5-9H2,1-4H3/t10-,11?,12+/m1/s1
InChIKeyRNEBRFDHMXPXCZ-LWALXPGCSA-N
MW271.36 g/mol
LogP1.46
Rot. Bonds5

About methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate

methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate (PubChem CID 138036356) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate
PubChem CID138036356
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate
SMILESCCC(C)OCC(=O)N1CC[C@H](C(=O)OC)[C@H](C)C1
InChIInChI=1S/C14H25NO4/c1-5-11(3)19-9-13(16)15-7-6-12(10(2)8-15)14(17)18-4/h10-12H,5-9H2,1-4H3/t10-,11?,12+/m1/s1
InChIKeyRNEBRFDHMXPXCZ-LWALXPGCSA-N
XLogP1.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate (CID 138036356) is methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate is CCC(C)OCC(=O)N1CC[C@H](C(=O)OC)[C@H](C)C1.
What is the InChIKey of methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate?
The InChIKey is RNEBRFDHMXPXCZ-LWALXPGCSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-11(3)19-9-13(16)15-7-6-12(10(2)8-15)14(17)18-4/h10-12H,5-9H2,1-4H3/t10-,11?,12+/m1/s1.
What are the key properties of methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate?
methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 138036356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).