methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate

C18H28N2O4 — CID 118342559

IUPACmethyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H28N2O4/c1-24-16(22)14-3-2-4-20(14)15(21)10-19-17-6-12-5-13(7-17)9-18(23,8-12)11-17/h12-14,19,23H,2-11H2,1H3
InChIKeyZWFIQWGKGUOCHX-UHFFFAOYSA-N
MW336.43 g/mol
LogP0.82
Rot. Bonds4

About methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 118342559) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID118342559
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namemethyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H28N2O4/c1-24-16(22)14-3-2-4-20(14)15(21)10-19-17-6-12-5-13(7-17)9-18(23,8-12)11-17/h12-14,19,23H,2-11H2,1H3
InChIKeyZWFIQWGKGUOCHX-UHFFFAOYSA-N
XLogP0.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate (CID 118342559) is methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZWFIQWGKGUOCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-24-16(22)14-3-2-4-20(14)15(21)10-19-17-6-12-5-13(7-17)9-18(23,8-12)11-17/h12-14,19,23H,2-11H2,1H3.
What are the key properties of methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118342559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).