tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate

C14H21N3O4S — CID 126847608

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(S[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)[nH]c1=O
InChIInChI=1S/C14H21N3O4S/c1-8-5-15-12(16-11(8)19)22-10-7-17(6-9(10)18)13(20)21-14(2,3)4/h5,9-10,18H,6-7H2,1-4H3,(H,15,16,19)/t9-,10-/m1/s1
InChIKeyJZXBUADHQZSMDL-NXEZZACHSA-N
MW327.41 g/mol
LogP1.15
Rot. Bonds2

About tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate (PubChem CID 126847608) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate
PubChem CID126847608
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(S[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)[nH]c1=O
InChIInChI=1S/C14H21N3O4S/c1-8-5-15-12(16-11(8)19)22-10-7-17(6-9(10)18)13(20)21-14(2,3)4/h5,9-10,18H,6-7H2,1-4H3,(H,15,16,19)/t9-,10-/m1/s1
InChIKeyJZXBUADHQZSMDL-NXEZZACHSA-N
XLogP1.15
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
CID 126847601
tert-butyl (3R,4R)-3-[(3,5-dimethyl-2-pyridinyl)amino]-4-hydroxypyrrolidine-1-carboxylate
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tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 90059765
tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
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tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
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tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate (CID 126847608) is tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate is Cc1cnc(S[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)[nH]c1=O.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is JZXBUADHQZSMDL-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-8-5-15-12(16-11(8)19)22-10-7-17(6-9(10)18)13(20)21-14(2,3)4/h5,9-10,18H,6-7H2,1-4H3,(H,15,16,19)/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126847608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).