methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate

C21H24N2O3 — CID 146586676

IUPACmethyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate
SMILESC#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)NN1
InChIInChI=1S/C21H24N2O3/c1-4-5-10-21(22-23-21)11-12-26-19-9-8-17-13-16(6-7-18(17)14-19)15(2)20(24)25-3/h1,6-9,13-15,22-23H,5,10-12H2,2-3H3/t15-/m0/s1
InChIKeyAGRUMNZRMNDCPG-HNNXBMFYSA-N
MW352.43 g/mol
LogP3.10
Rot. Bonds8

About methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate

methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate (PubChem CID 146586676) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate
PubChem CID146586676
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate
SMILESC#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)NN1
InChIInChI=1S/C21H24N2O3/c1-4-5-10-21(22-23-21)11-12-26-19-9-8-17-13-16(6-7-18(17)14-19)15(2)20(24)25-3/h1,6-9,13-15,22-23H,5,10-12H2,2-3H3/t15-/m0/s1
InChIKeyAGRUMNZRMNDCPG-HNNXBMFYSA-N
XLogP3.10
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 157462080
CID 157462080
methyl 2-[6-(2-methoxy-2-oxoethoxy)naphthalen-2-yl]propanoate
CID 59253984
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
methyl (2S)-2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]naphthalen-2-yl]propanoate
CID 46837096
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
methyl 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 21412612
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate (CID 146586676) is methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate is C#CCCC1(CCOc2ccc3cc([C@H](C)C(=O)OC)ccc3c2)NN1.
What is the InChIKey of methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate?
The InChIKey is AGRUMNZRMNDCPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-5-10-21(22-23-21)11-12-26-19-9-8-17-13-16(6-7-18(17)14-19)15(2)20(24)25-3/h1,6-9,13-15,22-23H,5,10-12H2,2-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate?
methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate has a molecular weight of 352.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[6-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 146586676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).