tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate

C14H20ClN3O2S — CID 71301793

IUPACtert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCc1cnc(S[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-9-7-16-12(17-11(9)15)21-10-5-6-18(8-10)13(19)20-14(2,3)4/h7,10H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyUMYTVQMJFBAUKJ-JTQLQIEISA-N
MW329.85 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 71301793) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
PubChem CID71301793
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Nametert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCc1cnc(S[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-9-7-16-12(17-11(9)15)21-10-5-6-18(8-10)13(19)20-14(2,3)4/h7,10H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyUMYTVQMJFBAUKJ-JTQLQIEISA-N
XLogP3.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71634203
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 97031973
tert-butyl (3R)-3-[(4-chloro-5-methylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97176747
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 177246328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate (CID 71301793) is tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate is Cc1cnc(S[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc1Cl.
What is the InChIKey of tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is UMYTVQMJFBAUKJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-9-7-16-12(17-11(9)15)21-10-5-6-18(8-10)13(19)20-14(2,3)4/h7,10H,5-6,8H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 329.85 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71301793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).