tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

C15H28N2O5 — CID 124567000

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16(7)10-8-17(9-11(10)18)13(20)22-15(4,5)6/h10-11,18H,8-9H2,1-7H3/t10-,11-/m1/s1
InChIKeyLIUXUDRASSWGLX-GHMZBOCLSA-N
MW316.40 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 124567000) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID124567000
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16(7)10-8-17(9-11(10)18)13(20)22-15(4,5)6/h10-11,18H,8-9H2,1-7H3/t10-,11-/m1/s1
InChIKeyLIUXUDRASSWGLX-GHMZBOCLSA-N
XLogP1.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 67309978
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpyrazol-3-yl)carbamoyl]amino]pyrrolidine-1-carboxylate
CID 167745406
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931
tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 166507642
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (CID 124567000) is tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LIUXUDRASSWGLX-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16(7)10-8-17(9-11(10)18)13(20)22-15(4,5)6/h10-11,18H,8-9H2,1-7H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).