ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C13H22N2O4 — CID 150505410

IUPACethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCOC(=O)CC(CC)N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-6-10(8-11(16)18-7-2)15(9-14)12(17)19-13(3,4)5/h10H,6-8H2,1-5H3
InChIKeyHYSABMBGCDCQQE-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.44
Rot. Bonds5

About ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 150505410) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID150505410
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCOC(=O)CC(CC)N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-6-10(8-11(16)18-7-2)15(9-14)12(17)19-13(3,4)5/h10H,6-8H2,1-5H3
InChIKeyHYSABMBGCDCQQE-UHFFFAOYSA-N
XLogP2.44
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 20610669
ethyl 4-(N-methyl-N-(tert-butoxycarbonyl)amino)pentanoate
CID 22714633
tert-butyl (3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 22941991
Ethyl 3-{{[(1,1-dimethylethyl)oxy]carbonyl}[3-(ethyloxy)-3-oxopropyl]amino}butanoate
CID 59255995
Ethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 134521114
Ethyl 3-[tert-butyl(ethoxycarbonyl)amino]pentanoate
CID 134521117
Ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 134521180
Ethyl 3-[ethoxycarbonyl(ethyl)amino]pentanoate
CID 134521811
Ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139382790
Ethyl 3-[butyl(ethoxycarbonyl)amino]pentanoate
CID 141761513
Ethyl 3-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 141761518
Ethyl 3-[ethoxycarbonyl(propan-2-yl)amino]pentanoate
CID 141761567

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 150505410) is ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CCOC(=O)CC(CC)N(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is HYSABMBGCDCQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-6-10(8-11(16)18-7-2)15(9-14)12(17)19-13(3,4)5/h10H,6-8H2,1-5H3.
What are the key properties of ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 270.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 150505410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).