methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate

C13H23NO5 — CID 10423424

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate
SMILESCOC(=O)CCN(CCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14(8-5-6-10-15)9-7-11(16)18-4/h10H,5-9H2,1-4H3
InChIKeyRFOZILZRZSBCQM-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.77
Rot. Bonds7

About methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate (PubChem CID 10423424) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate
PubChem CID10423424
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate
SMILESCOC(=O)CCN(CCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14(8-5-6-10-15)9-7-11(16)18-4/h10H,5-9H2,1-4H3
InChIKeyRFOZILZRZSBCQM-UHFFFAOYSA-N
XLogP1.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-formylpyrrolidine-1-carboxylate
CID 1514342
(+-)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxaldehyde
CID 4692112
tert-butyl N-methyl-N-(3-oxopropyl)carbamate
CID 10442454
tert-butyl N-[(tert-butoxy)carbonyl]-N-(4-oxobutyl)carbamate
CID 10891497
tert-Butyl methyl(4-oxobutyl)carbamate
CID 15078448
3-((Tert-butoxycarbonyl)(3-oxopropyl)amino)propanoic acid
CID 164510767
(S)-tert-butyl 3-formylpyrrolidine-1-carboxylate
CID 1514343
Tert-butyl (3-iodopropyl)(4-oxobutyl)carbamate
CID 86277848
Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]acetate
CID 10518404
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 9926973
Methyl 3-((tert-butoxycarbonyl)(methyl)amino)propanoate
CID 10703983
ethyl 3-(N-Boc-N-methylamino)propionate
CID 13896291

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate (CID 10423424) is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate is COC(=O)CCN(CCCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate?
The InChIKey is RFOZILZRZSBCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14(8-5-6-10-15)9-7-11(16)18-4/h10H,5-9H2,1-4H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate has a molecular weight of 273.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate is sourced from PubChem (CID 10423424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).