tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate

C13H22N2O5 — CID 3063137

IUPACtert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)14-10(8-17)11(18)15-6-4-5-9(15)7-16/h7,9-10,17H,4-6,8H2,1-3H3,(H,14,19)/t9-,10-/m0/s1
InChIKeyKLYLXGWOTSHUQO-UWVGGRQHSA-N
MW286.33 g/mol
LogP0.06
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 3063137) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID3063137
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)14-10(8-17)11(18)15-6-4-5-9(15)7-16/h7,9-10,17H,4-6,8H2,1-3H3,(H,14,19)/t9-,10-/m0/s1
InChIKeyKLYLXGWOTSHUQO-UWVGGRQHSA-N
XLogP0.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 143826559
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 156628381
tert-butyl N-[1-oxo-1-[2-(2-oxoethyl)pyrrolidin-1-yl]propan-2-yl]carbamate
CID 164676087
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70123562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 3063137) is tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is KLYLXGWOTSHUQO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)14-10(8-17)11(18)15-6-4-5-9(15)7-16/h7,9-10,17H,4-6,8H2,1-3H3,(H,14,19)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 286.33 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 3063137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).