1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate

C20H25N3O5 — CID 7569458

IUPAC1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCc1ccc2nc(COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n2c1
InChIInChI=1S/C20H25N3O5/c1-13-7-8-16-21-14(10-17(24)23(16)11-13)12-27-18(25)15-6-5-9-22(15)19(26)28-20(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3/t15-/m0/s1
InChIKeyGJCQWOQUINKUSQ-HNNXBMFYSA-N
MW387.44 g/mol
LogP2.45
Rot. Bonds3

About 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7569458) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7569458
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCc1ccc2nc(COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n2c1
InChIInChI=1S/C20H25N3O5/c1-13-7-8-16-21-14(10-17(24)23(16)11-13)12-27-18(25)15-6-5-9-22(15)19(26)28-20(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3/t15-/m0/s1
InChIKeyGJCQWOQUINKUSQ-HNNXBMFYSA-N
XLogP2.45
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55373239
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
CID 22110921
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
1-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441956
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 51482978
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8521234
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 51481384
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8528391
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 7569458) is 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate is Cc1ccc2nc(COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n2c1.
What is the InChIKey of 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is GJCQWOQUINKUSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13-7-8-16-21-14(10-17(24)23(16)11-13)12-27-18(25)15-6-5-9-22(15)19(26)28-20(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7569458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).