[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

C17H21N3O2 — CID 56868716

IUPAC[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESCO[C@H]1CN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@H]1N
InChIInChI=1S/C17H21N3O2/c1-22-16-11-20(10-9-13(16)18)17(21)15-8-7-14(19-15)12-5-3-2-4-6-12/h2-8,13,16,19H,9-11,18H2,1H3/t13-,16+/m1/s1
InChIKeyKCKLLJKUORWCMI-CJNGLKHVSA-N
MW299.37 g/mol
LogP1.87
Rot. Bonds3

About [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (PubChem CID 56868716) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
PubChem CID56868716
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESCO[C@H]1CN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@H]1N
InChIInChI=1S/C17H21N3O2/c1-22-16-11-20(10-9-13(16)18)17(21)15-8-7-14(19-15)12-5-3-2-4-6-12/h2-8,13,16,19H,9-11,18H2,1H3/t13-,16+/m1/s1
InChIKeyKCKLLJKUORWCMI-CJNGLKHVSA-N
XLogP1.87
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (CID 56868716) is [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is CO[C@H]1CN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@H]1N.
What is the InChIKey of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The InChIKey is KCKLLJKUORWCMI-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-16-11-20(10-9-13(16)18)17(21)15-8-7-14(19-15)12-5-3-2-4-6-12/h2-8,13,16,19H,9-11,18H2,1H3/t13-,16+/m1/s1.
What are the key properties of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone has a molecular weight of 299.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 56868716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).