ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C14H25N3O4 — CID 54305171

IUPACethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(C#N)(CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-5-20-11(18)14(10-16,8-6-7-9-15)17-12(19)21-13(2,3)4/h5-9,15H2,1-4H3,(H,17,19)
InChIKeySGZIKUZMFLKSHQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.47
Rot. Bonds7

About ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 54305171) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID54305171
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nameethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(C#N)(CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-5-20-11(18)14(10-16,8-6-7-9-15)17-12(19)21-13(2,3)4/h5-9,15H2,1-4H3,(H,17,19)
InChIKeySGZIKUZMFLKSHQ-UHFFFAOYSA-N
XLogP1.47
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54539883
tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831276
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate
CID 57208248
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
tert-butyl N-(3-cyanopentan-3-yl)carbamate
CID 47002795
tert-butyl N-(1-amino-3-methylhexan-3-yl)carbamate
CID 151269852
ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate
CID 66785726
(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11056213
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54526921
(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10966249
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 54305171) is ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)C(C#N)(CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is SGZIKUZMFLKSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-5-20-11(18)14(10-16,8-6-7-9-15)17-12(19)21-13(2,3)4/h5-9,15H2,1-4H3,(H,17,19).
What are the key properties of ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 299.37 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 54305171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).