(2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C19H27N3O3 — CID 110197377

IUPAC(2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C19H27N3O3/c1-13-4-3-5-14(10-13)19(25)21-8-6-15(7-9-21)22-12-16(23)11-17(22)18(24)20-2/h3-5,10,15-17,23H,6-9,11-12H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyNLNRERFLVFOBEB-SJORKVTESA-N
MW345.44 g/mol
LogP0.78
Rot. Bonds3

About (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 110197377) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID110197377
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C19H27N3O3/c1-13-4-3-5-14(10-13)19(25)21-8-6-15(7-9-21)22-12-16(23)11-17(22)18(24)20-2/h3-5,10,15-17,23H,6-9,11-12H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyNLNRERFLVFOBEB-SJORKVTESA-N
XLogP0.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 110197377) is (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccc(C)c2)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is NLNRERFLVFOBEB-SJORKVTESA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-4-3-5-14(10-13)19(25)21-8-6-15(7-9-21)22-12-16(23)11-17(22)18(24)20-2/h3-5,10,15-17,23H,6-9,11-12H2,1-2H3,(H,20,24)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-methyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).