butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate

C11H22N2O2 — CID 123179545

IUPACbutyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CNC[C@@H](C)C1
InChIInChI=1S/C11H22N2O2/c1-3-4-5-15-11(14)13-10-6-9(2)7-12-8-10/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyCPMIHYBFBUOEGV-VHSXEESVSA-N
MW214.31 g/mol
LogP1.51
Rot. Bonds4

About butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate

butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate (PubChem CID 123179545) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate
PubChem CID123179545
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namebutyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CNC[C@@H](C)C1
InChIInChI=1S/C11H22N2O2/c1-3-4-5-15-11(14)13-10-6-9(2)7-12-8-10/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyCPMIHYBFBUOEGV-VHSXEESVSA-N
XLogP1.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate (CID 123179545) is butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate is CCCCOC(=O)N[C@H]1CNC[C@@H](C)C1.
What is the InChIKey of butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?
The InChIKey is CPMIHYBFBUOEGV-VHSXEESVSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-3-4-5-15-11(14)13-10-6-9(2)7-12-8-10/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?
butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate has a molecular weight of 214.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 123179545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).