butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate

C18H24N4O3 — CID 57323537

IUPACbutyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate
SMILESCCCCOC(=O)C(c1ccccc1)C1CCCC(N=[N+]=[N-])C(=O)N1
InChIInChI=1S/C18H24N4O3/c1-2-3-12-25-18(24)16(13-8-5-4-6-9-13)14-10-7-11-15(21-22-19)17(23)20-14/h4-6,8-9,14-16H,2-3,7,10-12H2,1H3,(H,20,23)
InChIKeyMYBHXYRGSLOYJC-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.46
Rot. Bonds7

About butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate

butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate (PubChem CID 57323537) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate.

Molecular Properties

Compound Namebutyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate
PubChem CID57323537
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namebutyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate
SMILESCCCCOC(=O)C(c1ccccc1)C1CCCC(N=[N+]=[N-])C(=O)N1
InChIInChI=1S/C18H24N4O3/c1-2-3-12-25-18(24)16(13-8-5-4-6-9-13)14-10-7-11-15(21-22-19)17(23)20-14/h4-6,8-9,14-16H,2-3,7,10-12H2,1H3,(H,20,23)
InChIKeyMYBHXYRGSLOYJC-UHFFFAOYSA-N
XLogP3.46
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

butyl 3-azido-2-hydroxy-3-phenylpropanoate
CID 20606299
dihexyl 2-phenylpropanedioate
CID 19931020
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
butyl 2-phenyltetradecanoate
CID 70564720

Frequently Asked Questions

What is the IUPAC name of butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate?
The IUPAC name of butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate (CID 57323537) is butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate.
What is the SMILES notation for butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate?
The canonical SMILES for butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate is CCCCOC(=O)C(c1ccccc1)C1CCCC(N=[N+]=[N-])C(=O)N1.
What is the InChIKey of butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate?
The InChIKey is MYBHXYRGSLOYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-3-12-25-18(24)16(13-8-5-4-6-9-13)14-10-7-11-15(21-22-19)17(23)20-14/h4-6,8-9,14-16H,2-3,7,10-12H2,1H3,(H,20,23).
What are the key properties of butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate?
butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate has a molecular weight of 344.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate is sourced from PubChem (CID 57323537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).