(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C20H27N5O4 — CID 58254796

IUPAC(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnc(N[C@@H]2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C20H27N5O4/c21-17(26)14-8-22-18(23-9-14)24-15-1-2-25(10-15)19(27)29-16-12-3-11-4-13(16)7-20(28,5-11)6-12/h8-9,11-13,15-16,28H,1-7,10H2,(H2,21,26)(H,22,23,24)/t11?,12?,13?,15-,16?,20?/m1/s1
InChIKeyIKFGCIGFWOBFLY-PVDDYZRRSA-N
MW401.47 g/mol
LogP1.14
Rot. Bonds4

About (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 58254796) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID58254796
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnc(N[C@@H]2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C20H27N5O4/c21-17(26)14-8-22-18(23-9-14)24-15-1-2-25(10-15)19(27)29-16-12-3-11-4-13(16)7-20(28,5-11)6-12/h8-9,11-13,15-16,28H,1-7,10H2,(H2,21,26)(H,22,23,24)/t11?,12?,13?,15-,16?,20?/m1/s1
InChIKeyIKFGCIGFWOBFLY-PVDDYZRRSA-N
XLogP1.14
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 58254796) is (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is NC(=O)c1cnc(N[C@@H]2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)nc1.
What is the InChIKey of (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is IKFGCIGFWOBFLY-PVDDYZRRSA-N. The full InChI is InChI=1S/C20H27N5O4/c21-17(26)14-8-22-18(23-9-14)24-15-1-2-25(10-15)19(27)29-16-12-3-11-4-13(16)7-20(28,5-11)6-12/h8-9,11-13,15-16,28H,1-7,10H2,(H2,21,26)(H,22,23,24)/t11?,12?,13?,15-,16?,20?/m1/s1.
What are the key properties of (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).