[(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid

C17H28N4O3 — CID 67345862

IUPAC[(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid
SMILESCCO[C@@H]1C[C@H](N(C(=O)O)C(C)(C)C)CN(c2ccncc2N)C1
InChIInChI=1S/C17H28N4O3/c1-5-24-13-8-12(21(16(22)23)17(2,3)4)10-20(11-13)15-6-7-19-9-14(15)18/h6-7,9,12-13H,5,8,10-11,18H2,1-4H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyQCHXFKOOUSGXJC-QWHCGFSZSA-N
MW336.44 g/mol
LogP2.43
Rot. Bonds4

About [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid

[(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid (PubChem CID 67345862) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid
PubChem CID67345862
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name[(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid
SMILESCCO[C@@H]1C[C@H](N(C(=O)O)C(C)(C)C)CN(c2ccncc2N)C1
InChIInChI=1S/C17H28N4O3/c1-5-24-13-8-12(21(16(22)23)17(2,3)4)10-20(11-13)15-6-7-19-9-14(15)18/h6-7,9,12-13H,5,8,10-11,18H2,1-4H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyQCHXFKOOUSGXJC-QWHCGFSZSA-N
XLogP2.43
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid (CID 67345862) is [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid is CCO[C@@H]1C[C@H](N(C(=O)O)C(C)(C)C)CN(c2ccncc2N)C1.
What is the InChIKey of [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is QCHXFKOOUSGXJC-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-24-13-8-12(21(16(22)23)17(2,3)4)10-20(11-13)15-6-7-19-9-14(15)18/h6-7,9,12-13H,5,8,10-11,18H2,1-4H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid?
[(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 336.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67345862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).