tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate

C19H29N3O2Si — CID 158384111

IUPACtert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(C#C[Si](C)(C)C)cn2)C1
InChIInChI=1S/C19H29N3O2Si/c1-19(2,3)24-18(23)22-9-7-15(14-22)11-17-20-12-16(13-21-17)8-10-25(4,5)6/h12-13,15H,7,9,11,14H2,1-6H3/t15-/m0/s1
InChIKeyXRFAEEIGAVHTSY-HNNXBMFYSA-N
MW359.55 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 158384111) has the molecular formula C19H29N3O2Si and a molecular weight of 359.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID158384111
Molecular FormulaC19H29N3O2Si
Molecular Weight359.55 g/mol
Exact Mass359.20
IUPAC Nametert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(C#C[Si](C)(C)C)cn2)C1
InChIInChI=1S/C19H29N3O2Si/c1-19(2,3)24-18(23)22-9-7-15(14-22)11-17-20-12-16(13-21-17)8-10-25(4,5)6/h12-13,15H,7,9,11,14H2,1-6H3/t15-/m0/s1
InChIKeyXRFAEEIGAVHTSY-HNNXBMFYSA-N
XLogP3.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 162046614
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-(1-oxa-2λ4-thia-3-azacyclopenta-2,4-dien-2-ylmethyl)pyrrolidine-1-carboxylate
CID 66752760
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950850
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
CID 158867074

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate (CID 158384111) is tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(C#C[Si](C)(C)C)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XRFAEEIGAVHTSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O2Si/c1-19(2,3)24-18(23)22-9-7-15(14-22)11-17-20-12-16(13-21-17)8-10-25(4,5)6/h12-13,15H,7,9,11,14H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 359.55 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158384111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).