methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C13H20N4O4 — CID 91232307

IUPACmethyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)C=[N+]=[N-])C(C)C
InChIInChI=1S/C13H20N4O4/c1-8(2)11(16-13(20)21-3)12(19)17-6-4-5-9(17)10(18)7-15-14/h7-9,11H,4-6H2,1-3H3,(H,16,20)
InChIKeyKQBOEXKDFWSITH-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.23
Rot. Bonds5

About methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91232307) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91232307
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)C=[N+]=[N-])C(C)C
InChIInChI=1S/C13H20N4O4/c1-8(2)11(16-13(20)21-3)12(19)17-6-4-5-9(17)10(18)7-15-14/h7-9,11H,4-6H2,1-3H3,(H,16,20)
InChIKeyKQBOEXKDFWSITH-UHFFFAOYSA-N
XLogP0.23
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 123392410
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
methyl N-[1-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91297095
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
methyl N-[(2S)-1-[2-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66743572
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123265510

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91232307) is methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)C=[N+]=[N-])C(C)C.
What is the InChIKey of methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KQBOEXKDFWSITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8(2)11(16-13(20)21-3)12(19)17-6-4-5-9(17)10(18)7-15-14/h7-9,11H,4-6H2,1-3H3,(H,16,20).
What are the key properties of methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91232307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).