1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate

C15H21ClN4O4 — CID 170611500

IUPAC1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Nc2nccc(Cl)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN4O4/c1-15(2,3)24-14(22)20-8-9(7-10(20)12(21)23-4)18-13-17-6-5-11(16)19-13/h5-6,9-10H,7-8H2,1-4H3,(H,17,18,19)
InChIKeyLZTZLFMCQVYLFE-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.09
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 170611500) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
PubChem CID170611500
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Nc2nccc(Cl)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN4O4/c1-15(2,3)24-14(22)20-8-9(7-10(20)12(21)23-4)18-13-17-6-5-11(16)19-13/h5-6,9-10H,7-8H2,1-4H3,(H,17,18,19)
InChIKeyLZTZLFMCQVYLFE-UHFFFAOYSA-N
XLogP2.09
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
CID 169121342
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
CID 59623801
1-O-tert-butyl 2-O-methyl 4-pyrimidin-2-ylsulfanylpyrrolidine-1,2-dicarboxylate
CID 3313123
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
CID 155757076

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate (CID 170611500) is 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(Nc2nccc(Cl)n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is LZTZLFMCQVYLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O4/c1-15(2,3)24-14(22)20-8-9(7-10(20)12(21)23-4)18-13-17-6-5-11(16)19-13/h5-6,9-10H,7-8H2,1-4H3,(H,17,18,19).
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 356.81 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170611500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).