(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate

C21H28N4O3 — CID 58171550

IUPAC(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1
InChIInChI=1S/C21H28N4O3/c1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26/h9-10,13-17H,2-8,11H2,1H3,(H2,22,26)
InChIKeyCINCWJQEOIGUIU-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.39
Rot. Bonds3

About (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58171550) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
PubChem CID58171550
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1
InChIInChI=1S/C21H28N4O3/c1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26/h9-10,13-17H,2-8,11H2,1H3,(H2,22,26)
InChIKeyCINCWJQEOIGUIU-UHFFFAOYSA-N
XLogP2.39
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate (CID 58171550) is (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate is Cc1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is CINCWJQEOIGUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-12-9-23-18(24-10-12)14-2-3-25(11-14)20(27)28-17-15-4-13-5-16(17)8-21(6-13,7-15)19(22)26/h9-10,13-17H,2-8,11H2,1H3,(H2,22,26).
What are the key properties of (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) 3-(5-methylpyrimidin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).