methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate

C15H13NO3 — CID 147583826

IUPACmethyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccc2ccccc2c1)N=C=O
InChIInChI=1S/C15H13NO3/c1-19-15(18)14(16-10-17)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3/t14-/m1/s1
InChIKeyFWYMTJVFGUCEAF-CQSZACIVSA-N
MW255.27 g/mol
LogP2.26
Rot. Bonds4

About methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate

methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate (PubChem CID 147583826) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
PubChem CID147583826
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Namemethyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccc2ccccc2c1)N=C=O
InChIInChI=1S/C15H13NO3/c1-19-15(18)14(16-10-17)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3/t14-/m1/s1
InChIKeyFWYMTJVFGUCEAF-CQSZACIVSA-N
XLogP2.26
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
methyl 2-isocyanato-3-(4-nitrophenyl)propanoate
CID 19752565
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
(2R)-2-bromo-3-naphthalen-2-ylpropanoic acid;methane;methanol;methyl (2R)-2-bromo-3-naphthalen-2-ylpropanoate
CID 160827622
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
CID 102461690
propan-2-yl 3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 156677951
methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
2-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-3-one
CID 118082102
methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
CID 129401896

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate (CID 147583826) is methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate is COC(=O)[C@@H](Cc1ccc2ccccc2c1)N=C=O.
What is the InChIKey of methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate?
The InChIKey is FWYMTJVFGUCEAF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13NO3/c1-19-15(18)14(16-10-17)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate?
methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate has a molecular weight of 255.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 147583826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).