tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

C12H22N2O5 — CID 57194245

IUPACtert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-7-6-8(15)9(14)10(16)13(4)18-5/h8-9,15H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyFPAWTGZLSUBDLL-IUCAKERBSA-N
MW274.32 g/mol
LogP0.38
Rot. Bonds2

About tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 57194245) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID57194245
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-7-6-8(15)9(14)10(16)13(4)18-5/h8-9,15H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyFPAWTGZLSUBDLL-IUCAKERBSA-N
XLogP0.38
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155630213
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 159074162
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
CID 154846623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 57194245) is tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is CON(C)C(=O)[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FPAWTGZLSUBDLL-IUCAKERBSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-7-6-8(15)9(14)10(16)13(4)18-5/h8-9,15H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57194245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).