tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate

C16H27NO5 — CID 155280476

IUPACtert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OCC(=O)[C@@H]1CCC(C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-15(2,3)21-10-13(19)12-8-7-11(9-18)17(12)14(20)22-16(4,5)6/h9,11-12H,7-8,10H2,1-6H3/t11?,12-/m0/s1
InChIKeyZYKZZXBREWVHRE-KIYNQFGBSA-N
MW313.39 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate

tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate (PubChem CID 155280476) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate
PubChem CID155280476
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OCC(=O)[C@@H]1CCC(C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-15(2,3)21-10-13(19)12-8-7-11(9-18)17(12)14(20)22-16(4,5)6/h9,11-12H,7-8,10H2,1-6H3/t11?,12-/m0/s1
InChIKeyZYKZZXBREWVHRE-KIYNQFGBSA-N
XLogP2.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 129090457
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
CID 164791737

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate (CID 155280476) is tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OCC(=O)[C@@H]1CCC(C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is ZYKZZXBREWVHRE-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H27NO5/c1-15(2,3)21-10-13(19)12-8-7-11(9-18)17(12)14(20)22-16(4,5)6/h9,11-12H,7-8,10H2,1-6H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155280476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).