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

C20H27N5O4 — CID 66884371

IUPAC[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnc(NC2CCN(C(=O)OC3C4CC5C[C@@H]3CC(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-CTUFJXTKSA-N
MW401.47 g/mol
LogP1.14
Rot. Bonds4

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

[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 66884371) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID66884371
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnc(NC2CCN(C(=O)OC3C4CC5C[C@@H]3CC(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-CTUFJXTKSA-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

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

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Related Compounds

(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 58254796
2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 123329892
(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 76747189
(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67479724
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 76747223
[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884607
(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 76747198
(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58171537
(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254888
[(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884994
(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 52940907

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 66884371) is [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is NC(=O)c1cnc(NC2CCN(C(=O)OC3C4CC5C[C@@H]3CC(O)(C5)C4)C2)nc1.
What is the InChIKey of [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is IKFGCIGFWOBFLY-CTUFJXTKSA-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 [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
[(1R)-5-hydroxy-2-adamantyl] 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 [(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66884371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).