tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid

C27H39NO5 — CID 87192159

IUPACtert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
SMILESCOCCOc1cccc2ccc(CC(CCN(C(=O)O)C(C)(C)C)C(C)CC3CO3)cc12
InChIInChI=1S/C27H39NO5/c1-19(15-23-18-33-23)22(11-12-28(26(29)30)27(2,3)4)16-20-9-10-21-7-6-8-25(24(21)17-20)32-14-13-31-5/h6-10,17,19,22-23H,11-16,18H2,1-5H3,(H,29,30)
InChIKeyYNWGWCWTLKUDHL-UHFFFAOYSA-N
MW457.61 g/mol
LogP5.62
Rot. Bonds12

About tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid

tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid (PubChem CID 87192159) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
PubChem CID87192159
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Nametert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
SMILESCOCCOc1cccc2ccc(CC(CCN(C(=O)O)C(C)(C)C)C(C)CC3CO3)cc12
InChIInChI=1S/C27H39NO5/c1-19(15-23-18-33-23)22(11-12-28(26(29)30)27(2,3)4)16-20-9-10-21-7-6-8-25(24(21)17-20)32-14-13-31-5/h6-10,17,19,22-23H,11-16,18H2,1-5H3,(H,29,30)
InChIKeyYNWGWCWTLKUDHL-UHFFFAOYSA-N
XLogP5.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid (CID 87192159) is tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid is COCCOc1cccc2ccc(CC(CCN(C(=O)O)C(C)(C)C)C(C)CC3CO3)cc12.
What is the InChIKey of tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
The InChIKey is YNWGWCWTLKUDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-19(15-23-18-33-23)22(11-12-28(26(29)30)27(2,3)4)16-20-9-10-21-7-6-8-25(24(21)17-20)32-14-13-31-5/h6-10,17,19,22-23H,11-16,18H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid has a molecular weight of 457.61 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid is sourced from PubChem (CID 87192159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).