tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate

C14H20ClN3O3S — CID 97176782

IUPACtert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)nc([S@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C14H20ClN3O3S/c1-9-7-11(15)17-12(16-9)22(20)10-5-6-18(8-10)13(19)21-14(2,3)4/h7,10H,5-6,8H2,1-4H3/t10-,22+/m0/s1
InChIKeyJEPTUTFYIIBORN-MLMJSJRWSA-N
MW345.85 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate (PubChem CID 97176782) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
PubChem CID97176782
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Nametert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)nc([S@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C14H20ClN3O3S/c1-9-7-11(15)17-12(16-9)22(20)10-5-6-18(8-10)13(19)21-14(2,3)4/h7,10H,5-6,8H2,1-4H3/t10-,22+/m0/s1
InChIKeyJEPTUTFYIIBORN-MLMJSJRWSA-N
XLogP2.56
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022
tert-butyl (3S)-3-[[(S)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97176270
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629390
tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
CID 97170970
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634761
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate (CID 97176782) is tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate is Cc1cc(Cl)nc([S@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
The InChIKey is JEPTUTFYIIBORN-MLMJSJRWSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-9-7-11(15)17-12(16-9)22(20)10-5-6-18(8-10)13(19)21-14(2,3)4/h7,10H,5-6,8H2,1-4H3/t10-,22+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate has a molecular weight of 345.85 g/mol, XLogP of 2.56, 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-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97176782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).