(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate

C18H20BrNO3 — CID 18227507

IUPAC(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(C)(C)C(=O)NCCC(=O)Oc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C18H20BrNO3/c1-18(2,3)17(22)20-9-8-16(21)23-15-7-5-12-10-14(19)6-4-13(12)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)
InChIKeyHGRLTRWQCVITCZ-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.06
Rot. Bonds4

About (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate

(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate (PubChem CID 18227507) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate
PubChem CID18227507
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(C)(C)C(=O)NCCC(=O)Oc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C18H20BrNO3/c1-18(2,3)17(22)20-9-8-16(21)23-15-7-5-12-10-14(19)6-4-13(12)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)
InChIKeyHGRLTRWQCVITCZ-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate?
The IUPAC name of (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate (CID 18227507) is (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate is CC(C)(C)C(=O)NCCC(=O)Oc1ccc2cc(Br)ccc2c1.
What is the InChIKey of (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate?
The InChIKey is HGRLTRWQCVITCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-18(2,3)17(22)20-9-8-16(21)23-15-7-5-12-10-14(19)6-4-13(12)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22).
What are the key properties of (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate?
(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate has a molecular weight of 378.27 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate is sourced from PubChem (CID 18227507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).