2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate

C10H15N5O3 — CID 23004098

IUPAC2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate
SMILESN#CCCOC(=O)/C=C(\N)COCCCN=[N+]=[N-]
InChIInChI=1S/C10H15N5O3/c11-3-1-6-18-10(16)7-9(12)8-17-5-2-4-14-15-13/h7H,1-2,4-6,8,12H2/b9-7-
InChIKeyKPJDCJNSRLCAPQ-CLFYSBASSA-N
MW253.26 g/mol
LogP1.00
Rot. Bonds9

About 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate

2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate (PubChem CID 23004098) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate
PubChem CID23004098
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate
SMILESN#CCCOC(=O)/C=C(\N)COCCCN=[N+]=[N-]
InChIInChI=1S/C10H15N5O3/c11-3-1-6-18-10(16)7-9(12)8-17-5-2-4-14-15-13/h7H,1-2,4-6,8,12H2/b9-7-
InChIKeyKPJDCJNSRLCAPQ-CLFYSBASSA-N
XLogP1.00
TPSA134.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl (E)-3-acetyloxybut-2-enoate
CID 175675511
1-azido-3-(2-azidoethoxy)propane
CID 161084189
3-azidopropanenitrile;ethane
CID 91064767
1-azido-3-[3-(3-azidopropoxy)propoxy]propane;methane
CID 159454812
2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
CID 70073168
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
CID 157229574
ethyl 3-amino-5-cyanopent-2-enoate
CID 86759162
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
2-[3-(3-azidopropoxy)propoxy]ethanamine
CID 168833008
2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
3-azidopropyl 2-[3-[2-[2-[2-(3-azidopropoxy)-2-oxoethoxy]ethoxy]-3-[2-[2-[2-(3-azidopropoxy)-2-oxoethoxy]ethoxy]-3-[2-[2-[2-(3-azidopropoxy)-2-oxoethoxy]ethoxy]-3-[2-[2-[2-(3-azidopropoxy)-2-oxoethoxy]ethoxy]-3-[2-[2-[2-(3-azidopropoxy)-2-oxoethoxy]ethoxy]-3-[2,3-bis[2-[2-(3-azidopropoxy)-2-oxoethoxy]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]acetate
CID 166504194
2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate
CID 88603524

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate?
The IUPAC name of 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate (CID 23004098) is 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate.
What is the SMILES notation for 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate?
The canonical SMILES for 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate is N#CCCOC(=O)/C=C(\N)COCCCN=[N+]=[N-].
What is the InChIKey of 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate?
The InChIKey is KPJDCJNSRLCAPQ-CLFYSBASSA-N. The full InChI is InChI=1S/C10H15N5O3/c11-3-1-6-18-10(16)7-9(12)8-17-5-2-4-14-15-13/h7H,1-2,4-6,8,12H2/b9-7-.
What are the key properties of 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate?
2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate has a molecular weight of 253.26 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (Z)-3-amino-4-(3-azidopropoxy)but-2-enoate is sourced from PubChem (CID 23004098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).