methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate

C20H24ClNO3 — CID 2882583

IUPACmethyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClNO3/c1-25-19(24)17(22-18(23)15-3-2-4-16(21)8-15)20-9-12-5-13(10-20)7-14(6-12)11-20/h2-4,8,12-14,17H,5-7,9-11H2,1H3,(H,22,23)
InChIKeyVAJGQKJOCALMSY-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.83
Rot. Bonds4

About methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate

methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate (PubChem CID 2882583) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
PubChem CID2882583
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Namemethyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClNO3/c1-25-19(24)17(22-18(23)15-3-2-4-16(21)8-15)20-9-12-5-13(10-20)7-14(6-12)11-20/h2-4,8,12-14,17H,5-7,9-11H2,1H3,(H,22,23)
InChIKeyVAJGQKJOCALMSY-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
methyl 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 4017975
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 7065662
methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
CID 7065665
3-chloro-N-propan-2-ylbenzamide
CID 669184
N-[(1R)-1-(1-adamantyl)-2-(4-methoxyanilino)-2-oxoethyl]benzamide
CID 7482121
(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
CID 7742380
N-(1-amino-1-oxopropan-2-yl)-3-chlorobenzamide
CID 54104367
3-chloro-N-(dicyclopropylmethyl)benzamide
CID 18153337
methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
CID 7233068
methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 2835991
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide
CID 108539477

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate (CID 2882583) is methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate is COC(=O)C(NC(=O)c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate?
The InChIKey is VAJGQKJOCALMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-25-19(24)17(22-18(23)15-3-2-4-16(21)8-15)20-9-12-5-13(10-20)7-14(6-12)11-20/h2-4,8,12-14,17H,5-7,9-11H2,1H3,(H,22,23).
What are the key properties of methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate?
methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate has a molecular weight of 361.87 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 2882583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).