tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

C14H21N3O2S — CID 97031953

IUPACtert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CSc2ncccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-8-5-11(9-17)10-20-12-15-6-4-7-16-12/h4,6-7,11H,5,8-10H2,1-3H3/t11-/m1/s1
InChIKeyAQIVDSCMZNTQQM-LLVKDONJSA-N
MW295.41 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 97031953) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID97031953
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CSc2ncccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-8-5-11(9-17)10-20-12-15-6-4-7-16-12/h4,6-7,11H,5,8-10H2,1-3H3/t11-/m1/s1
InChIKeyAQIVDSCMZNTQQM-LLVKDONJSA-N
XLogP2.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 95633309
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 56794395
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 170742063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 97031953) is tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CSc2ncccn2)C1.
What is the InChIKey of tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is AQIVDSCMZNTQQM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-8-5-11(9-17)10-20-12-15-6-4-7-16-12/h4,6-7,11H,5,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97031953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).