tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C19H33NO8S — CID 89385811

IUPACtert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO8S/c1-19(2,3)27-18(22)20-11-16(28-29(5,23)24)10-14(20)12-26-15-8-6-13(7-9-15)17(21)25-4/h13-16H,6-12H2,1-5H3/t13?,14-,15?,16+/m0/s1
InChIKeyOQZBPPHKENRNIY-BHDPWAOGSA-N
MW435.54 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 89385811) has the molecular formula C19H33NO8S and a molecular weight of 435.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID89385811
Molecular FormulaC19H33NO8S
Molecular Weight435.54 g/mol
Exact Mass435.19
IUPAC Nametert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO8S/c1-19(2,3)27-18(22)20-11-16(28-29(5,23)24)10-14(20)12-26-15-8-6-13(7-9-15)17(21)25-4/h13-16H,6-12H2,1-5H3/t13?,14-,15?,16+/m0/s1
InChIKeyOQZBPPHKENRNIY-BHDPWAOGSA-N
XLogP2.09
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 57047135
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778846
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829
tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778742
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 69333230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 89385811) is tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is OQZBPPHKENRNIY-BHDPWAOGSA-N. The full InChI is InChI=1S/C19H33NO8S/c1-19(2,3)27-18(22)20-11-16(28-29(5,23)24)10-14(20)12-26-15-8-6-13(7-9-15)17(21)25-4/h13-16H,6-12H2,1-5H3/t13?,14-,15?,16+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 89385811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).