tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate

C18H30N4O5 — CID 154676025

IUPACtert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCOC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)cn1)OC
InChIInChI=1S/C18H30N4O5/c1-12-7-13(11-22(12)17(23)27-18(2,3)4)26-14-8-19-16(20-9-14)21-10-15(24-5)25-6/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21)/t12-,13+/m0/s1
InChIKeyAFNIZHXYPAHCQL-QWHCGFSZSA-N
MW382.46 g/mol
LogP2.28
Rot. Bonds7

About tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 154676025) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate
PubChem CID154676025
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nametert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCOC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)cn1)OC
InChIInChI=1S/C18H30N4O5/c1-12-7-13(11-22(12)17(23)27-18(2,3)4)26-14-8-19-16(20-9-14)21-10-15(24-5)25-6/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21)/t12-,13+/m0/s1
InChIKeyAFNIZHXYPAHCQL-QWHCGFSZSA-N
XLogP2.28
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 134254315
CID 134254315
CID 134254316
CID 134254316
CID 134254325
CID 134254325
CID 134254339
CID 134254339
CID 134254340
CID 134254340
CID 138612627
CID 138612627
CID 142284334
CID 142284334
CID 156774390
CID 156774390
CID 159341415
CID 159341415
CID 162003231
CID 162003231
CID 175177588
CID 175177588
CID 175182013
CID 175182013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate (CID 154676025) is tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate is COC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)cn1)OC.
What is the InChIKey of tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is AFNIZHXYPAHCQL-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-12-7-13(11-22(12)17(23)27-18(2,3)4)26-14-8-19-16(20-9-14)21-10-15(24-5)25-6/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154676025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).