methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate

C18H19N3O2 — CID 10733679

IUPACmethyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc([C@H](N=[N+]=[N-])c2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c1-23-17(22)9-5-6-14-10-12-16(13-11-14)18(20-21-19)15-7-3-2-4-8-15/h2-4,7-8,10-13,18H,5-6,9H2,1H3/t18-/m1/s1
InChIKeyWMFIUQVTEMJAJE-GOSISDBHSA-N
MW309.37 g/mol
LogP4.58
Rot. Bonds7

About methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate

methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate (PubChem CID 10733679) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
PubChem CID10733679
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namemethyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc([C@H](N=[N+]=[N-])c2ccccc2)cc1
InChIInChI=1S/C18H19N3O2/c1-23-17(22)9-5-6-14-10-12-16(13-11-14)18(20-21-19)15-7-3-2-4-8-15/h2-4,7-8,10-13,18H,5-6,9H2,1H3/t18-/m1/s1
InChIKeyWMFIUQVTEMJAJE-GOSISDBHSA-N
XLogP4.58
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

methyl 4-[4-[azido-(4-fluorophenyl)methyl]phenyl]butanoate
CID 10592303
methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate
CID 10639906
4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
CID 10732631
methyl 4-[4-(1-azidopropyl)phenyl]butanoate
CID 10635156
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate
CID 10591279
methyl 3-[4-[amino(phenyl)methyl]phenyl]propanoate
CID 10635677
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 3-[azido(phenyl)methyl]benzoate
CID 71093097
methyl 3-oxo-6-phenylhexanoate
CID 12701554
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate (CID 10733679) is methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate is COC(=O)CCCc1ccc([C@H](N=[N+]=[N-])c2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate?
The InChIKey is WMFIUQVTEMJAJE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-23-17(22)9-5-6-14-10-12-16(13-11-14)18(20-21-19)15-7-3-2-4-8-15/h2-4,7-8,10-13,18H,5-6,9H2,1H3/t18-/m1/s1.
What are the key properties of methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate?
methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate has a molecular weight of 309.37 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate is sourced from PubChem (CID 10733679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).