methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate

C17H27NO3 — CID 2944994

IUPACmethyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H27NO3/c1-14-6-15(2)8-16(3,7-14)11-17(9-14,10-15)13(20)18-5-12(19)21-4/h5-11H2,1-4H3,(H,18,20)
InChIKeyYMIFHWGGNONKNU-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.66
Rot. Bonds3

About methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate

methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate (PubChem CID 2944994) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate
PubChem CID2944994
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H27NO3/c1-14-6-15(2)8-16(3,7-14)11-17(9-14,10-15)13(20)18-5-12(19)21-4/h5-11H2,1-4H3,(H,18,20)
InChIKeyYMIFHWGGNONKNU-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(Adamantan-1-yl)acetamido]acetic acid
CID 975120
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alanine
CID 2882015
2-[(1-Adamantylacetyl)amino]propanoic acid
CID 2770857
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
Ethyl 2-(adamantane-1-carbonylamino)acetate
CID 4120007
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]glycine
CID 2961177
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
Methyl 2-((3r,5r,7r)-adamantane-1-carboxamido)propanoate
CID 2999267
[(Adamantane-1-carbonyl)-amino]-acetic acid
CID 1538501
(2S)-2-[(adamantan-1-yl)formamido]propanoic acid
CID 7058449

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate (CID 2944994) is methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate is COC(=O)CNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate?
The InChIKey is YMIFHWGGNONKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-14-6-15(2)8-16(3,7-14)11-17(9-14,10-15)13(20)18-5-12(19)21-4/h5-11H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate?
methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate has a molecular weight of 293.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate is sourced from PubChem (CID 2944994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).