methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate

C13H27N3O2 — CID 118531742

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C13H27N3O2/c1-9-7-16(13(2,3)4)8-10(14)11(9)15(5)12(17)18-6/h9-11H,7-8,14H2,1-6H3/t9-,10+,11-/m0/s1
InChIKeyGOPQKIHYSUEQBC-AXFHLTTASA-N
MW257.38 g/mol
LogP1.13
Rot. Bonds1

About methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate

methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 118531742) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID118531742
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C13H27N3O2/c1-9-7-16(13(2,3)4)8-10(14)11(9)15(5)12(17)18-6/h9-11H,7-8,14H2,1-6H3/t9-,10+,11-/m0/s1
InChIKeyGOPQKIHYSUEQBC-AXFHLTTASA-N
XLogP1.13
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 118531742) is methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)[C@@H]1[C@H](N)CN(C(C)(C)C)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is GOPQKIHYSUEQBC-AXFHLTTASA-N. The full InChI is InChI=1S/C13H27N3O2/c1-9-7-16(13(2,3)4)8-10(14)11(9)15(5)12(17)18-6/h9-11H,7-8,14H2,1-6H3/t9-,10+,11-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate?
methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 257.38 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-tert-butyl-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 118531742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).