methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate

C12H20N2O5 — CID 155093843

IUPACmethyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C=O)[C@@H](C)OC
InChIInChI=1S/C12H20N2O5/c1-8(18-2)10(13-12(17)19-3)11(16)14-6-4-5-9(14)7-15/h7-10H,4-6H2,1-3H3,(H,13,17)/t8-,9?,10+/m1/s1
InChIKeyXUSLGNITQCUNRU-FIBVVXLUSA-N
MW272.30 g/mol
LogP-0.06
Rot. Bonds5

About methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 155093843) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID155093843
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namemethyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C=O)[C@@H](C)OC
InChIInChI=1S/C12H20N2O5/c1-8(18-2)10(13-12(17)19-3)11(16)14-6-4-5-9(14)7-15/h7-10H,4-6H2,1-3H3,(H,13,17)/t8-,9?,10+/m1/s1
InChIKeyXUSLGNITQCUNRU-FIBVVXLUSA-N
XLogP-0.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclohexylmethoxy)-1-(2-formylpiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 170758965
methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 123841575
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
propan-2-yl N-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143315084
methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 3063137
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
(2S)-N-[(2S,3S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 123826258
1-[3-methoxy-2-[(2-methoxyacetyl)amino]butanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540311

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate (CID 155093843) is methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C=O)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is XUSLGNITQCUNRU-FIBVVXLUSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8(18-2)10(13-12(17)19-3)11(16)14-6-4-5-9(14)7-15/h7-10H,4-6H2,1-3H3,(H,13,17)/t8-,9?,10+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 272.30 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155093843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).