ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C13H22N2O4 — CID 174693883

IUPACethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(CCCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-5-18-11(16)10(8-6-7-9-14)15-12(17)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,15,17)
InChIKeyFMBCVZRGRIPFKO-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.14
Rot. Bonds6

About ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 174693883) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID174693883
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(CCCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-5-18-11(16)10(8-6-7-9-14)15-12(17)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,15,17)
InChIKeyFMBCVZRGRIPFKO-UHFFFAOYSA-N
XLogP2.14
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 19930840
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
methyl (2S)-4-(2-cyanoethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770663
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 20593462
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 174693883) is ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)C(CCCC#N)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is FMBCVZRGRIPFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-18-11(16)10(8-6-7-9-14)15-12(17)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,15,17).
What are the key properties of ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 270.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 174693883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).