methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate

C19H26N2O4 — CID 138013826

IUPACmethyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2cc(O)ccc2C)CC1
InChIInChI=1S/C19H26N2O4/c1-13-5-6-15(22)12-16(13)18(23)20-10-7-14(8-11-20)21-9-3-4-17(21)19(24)25-2/h5-6,12,14,17,22H,3-4,7-11H2,1-2H3/t17-/m0/s1
InChIKeyZDLULZHGTBVFKQ-KRWDZBQOSA-N
MW346.43 g/mol
LogP1.94
Rot. Bonds3

About methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 138013826) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID138013826
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2cc(O)ccc2C)CC1
InChIInChI=1S/C19H26N2O4/c1-13-5-6-15(22)12-16(13)18(23)20-10-7-14(8-11-20)21-9-3-4-17(21)19(24)25-2/h5-6,12,14,17,22H,3-4,7-11H2,1-2H3/t17-/m0/s1
InChIKeyZDLULZHGTBVFKQ-KRWDZBQOSA-N
XLogP1.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate (CID 138013826) is methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2cc(O)ccc2C)CC1.
What is the InChIKey of methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is ZDLULZHGTBVFKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-5-6-15(22)12-16(13)18(23)20-10-7-14(8-11-20)21-9-3-4-17(21)19(24)25-2/h5-6,12,14,17,22H,3-4,7-11H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(5-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138013826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).