methyl 3-azido-4-naphthalen-2-ylbutanoate

C15H15N3O2 — CID 174220751

IUPACmethyl 3-azido-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)CC(Cc1ccc2ccccc2c1)N=[N+]=[N-]
InChIInChI=1S/C15H15N3O2/c1-20-15(19)10-14(17-18-16)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9-10H2,1H3
InChIKeyCDTBUVQSYKUXAR-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-azido-4-naphthalen-2-ylbutanoate

methyl 3-azido-4-naphthalen-2-ylbutanoate (PubChem CID 174220751) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-azido-4-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-azido-4-naphthalen-2-ylbutanoate
PubChem CID174220751
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namemethyl 3-azido-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)CC(Cc1ccc2ccccc2c1)N=[N+]=[N-]
InChIInChI=1S/C15H15N3O2/c1-20-15(19)10-14(17-18-16)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9-10H2,1H3
InChIKeyCDTBUVQSYKUXAR-UHFFFAOYSA-N
XLogP3.62
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.62
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 (3S)-3-azidopentanoate
CID 58903764
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
CID 147583826
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
(3S)-3-azido-4-(4-methylphenyl)butanamide
CID 57187648
(3R)-3-azido-4-(4-chlorophenyl)butanoic acid
CID 154996934
methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146

Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-4-naphthalen-2-ylbutanoate?
The IUPAC name of methyl 3-azido-4-naphthalen-2-ylbutanoate (CID 174220751) is methyl 3-azido-4-naphthalen-2-ylbutanoate.
What is the SMILES notation for methyl 3-azido-4-naphthalen-2-ylbutanoate?
The canonical SMILES for methyl 3-azido-4-naphthalen-2-ylbutanoate is COC(=O)CC(Cc1ccc2ccccc2c1)N=[N+]=[N-].
What is the InChIKey of methyl 3-azido-4-naphthalen-2-ylbutanoate?
The InChIKey is CDTBUVQSYKUXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-20-15(19)10-14(17-18-16)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9-10H2,1H3.
What are the key properties of methyl 3-azido-4-naphthalen-2-ylbutanoate?
methyl 3-azido-4-naphthalen-2-ylbutanoate has a molecular weight of 269.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-4-naphthalen-2-ylbutanoate is sourced from PubChem (CID 174220751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).