tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

C18H28N2O5S — CID 170958040

IUPACtert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)cnc1S(C)(=O)=O
InChIInChI=1S/C18H28N2O5S/c1-12-7-15(9-19-16(12)26(6,22)23)24-11-14-8-13(2)20(10-14)17(21)25-18(3,4)5/h7,9,13-14H,8,10-11H2,1-6H3/t13-,14+/m1/s1
InChIKeyCOYXBIDBEIGWDK-KGLIPLIRSA-N
MW384.50 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170958040) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID170958040
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)cnc1S(C)(=O)=O
InChIInChI=1S/C18H28N2O5S/c1-12-7-15(9-19-16(12)26(6,22)23)24-11-14-8-13(2)20(10-14)17(21)25-18(3,4)5/h7,9,13-14H,8,10-11H2,1-6H3/t13-,14+/m1/s1
InChIKeyCOYXBIDBEIGWDK-KGLIPLIRSA-N
XLogP2.82
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate
CID 174158120
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 139500195
tert-butyl (2S)-2-[[6-(fluoromethyl)-5-methyl-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 54040757
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate
CID 170529763
2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 164959148
tert-butyl (2S,5R)-2-methyl-5-[(2-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 163906007

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (CID 170958040) is tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is Cc1cc(OC[C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)cnc1S(C)(=O)=O.
What is the InChIKey of tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is COYXBIDBEIGWDK-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-12-7-15(9-19-16(12)26(6,22)23)24-11-14-8-13(2)20(10-14)17(21)25-18(3,4)5/h7,9,13-14H,8,10-11H2,1-6H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170958040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).