methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate

C21H27NO4 — CID 2834343

IUPACmethyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO4/c1-25-17-5-3-16(4-6-17)19(23)22-18(20(24)26-2)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15,18H,7-12H2,1-2H3,(H,22,23)
InChIKeyHGNNPXGWFPALDO-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.18
Rot. Bonds5

About methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate

methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 2834343) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate
PubChem CID2834343
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO4/c1-25-17-5-3-16(4-6-17)19(23)22-18(20(24)26-2)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15,18H,7-12H2,1-2H3,(H,22,23)
InChIKeyHGNNPXGWFPALDO-UHFFFAOYSA-N
XLogP3.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate (CID 2834343) is methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate is COC(=O)C(NC(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is HGNNPXGWFPALDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-25-17-5-3-16(4-6-17)19(23)22-18(20(24)26-2)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15,18H,7-12H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate?
methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 357.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 2834343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).