tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C14H21ClN4O2S — CID 66569909

IUPACtert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCSc1nc(Cl)cc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C14H21ClN4O2S/c1-14(2,3)21-13(20)19-6-5-9(8-19)16-11-7-10(15)17-12(18-11)22-4/h7,9H,5-6,8H2,1-4H3,(H,16,17,18)/t9-/m0/s1
InChIKeyHTJVXKNIEOFJEL-VIFPVBQESA-N
MW344.87 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 66569909) has the molecular formula C14H21ClN4O2S and a molecular weight of 344.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID66569909
Molecular FormulaC14H21ClN4O2S
Molecular Weight344.87 g/mol
Exact Mass344.11
IUPAC Nametert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCSc1nc(Cl)cc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C14H21ClN4O2S/c1-14(2,3)21-13(20)19-6-5-9(8-19)16-11-7-10(15)17-12(18-11)22-4/h7,9H,5-6,8H2,1-4H3,(H,16,17,18)/t9-/m0/s1
InChIKeyHTJVXKNIEOFJEL-VIFPVBQESA-N
XLogP3.27
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
CID 71648561
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972288
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 169090339
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 66569909) is tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is CSc1nc(Cl)cc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HTJVXKNIEOFJEL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21ClN4O2S/c1-14(2,3)21-13(20)19-6-5-9(8-19)16-11-7-10(15)17-12(18-11)22-4/h7,9H,5-6,8H2,1-4H3,(H,16,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 344.87 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66569909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).