(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C23H31N3O6 — CID 55935932

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCn1c(COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc(=O)n(C)c1=O
InChIInChI=1S/C23H31N3O6/c1-24-16(6-19(28)25(2)22(24)31)12-32-20(29)18-7-17(27)11-26(18)21(30)23-8-13-3-14(9-23)5-15(4-13)10-23/h6,13-15,17-18,27H,3-5,7-12H2,1-2H3/t13?,14?,15?,17?,18-,23?/m0/s1
InChIKeyDCMNOTUNIIEUJU-SCHDPXGOSA-N
MW445.52 g/mol
LogP0.31
Rot. Bonds4

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55935932) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55935932
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCn1c(COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc(=O)n(C)c1=O
InChIInChI=1S/C23H31N3O6/c1-24-16(6-19(28)25(2)22(24)31)12-32-20(29)18-7-17(27)11-26(18)21(30)23-8-13-3-14(9-23)5-15(4-13)10-23/h6,13-15,17-18,27H,3-5,7-12H2,1-2H3/t13?,14?,15?,17?,18-,23?/m0/s1
InChIKeyDCMNOTUNIIEUJU-SCHDPXGOSA-N
XLogP0.31
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391897
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944382
(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 27933122
(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 45352671
3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55939161
(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 39967337
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 46610906
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943918
(2R,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 7129275
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944162

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55935932) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cn1c(COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DCMNOTUNIIEUJU-SCHDPXGOSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-24-16(6-19(28)25(2)22(24)31)12-32-20(29)18-7-17(27)11-26(18)21(30)23-8-13-3-14(9-23)5-15(4-13)10-23/h6,13-15,17-18,27H,3-5,7-12H2,1-2H3/t13?,14?,15?,17?,18-,23?/m0/s1.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55935932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).