methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate

C22H29NO3 — CID 3369429

IUPACmethyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C22H29NO3/c1-14-4-6-18(7-5-14)21-9-16-8-17(10-21)12-22(11-16,13-21)20(25)23-15(2)19(24)26-3/h4-7,15-17H,8-13H2,1-3H3,(H,23,25)
InChIKeyLLGCIOWMDCLFGV-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate

methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate (PubChem CID 3369429) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate
PubChem CID3369429
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namemethyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C22H29NO3/c1-14-4-6-18(7-5-14)21-9-16-8-17(10-21)12-22(11-16,13-21)20(25)23-15(2)19(24)26-3/h4-7,15-17H,8-13H2,1-3H3,(H,23,25)
InChIKeyLLGCIOWMDCLFGV-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate (CID 3369429) is methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2.
What is the InChIKey of methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate?
The InChIKey is LLGCIOWMDCLFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-14-4-6-18(7-5-14)21-9-16-8-17(10-21)12-22(11-16,13-21)20(25)23-15(2)19(24)26-3/h4-7,15-17H,8-13H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate?
methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate has a molecular weight of 355.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 3369429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).