2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate

C16H24NO3- — CID 2192991

IUPAC2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate
SMILESCC(=O)N[C@@H](C)C12C[C@@H]3C[C@@H](CC(CC(=O)[O-])(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-10(17-11(2)18)16-6-12-3-13(7-16)5-15(4-12,9-16)8-14(19)20/h10,12-13H,3-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t10-,12-,13+,15?,16?/m0/s1
InChIKeyFILJOBLEUYFETE-MOKSEWLOSA-M
MW278.37 g/mol
LogP1.24
Rot. Bonds4

About 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate

2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate (PubChem CID 2192991) has the molecular formula C16H24NO3- and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate.

Molecular Properties

Compound Name2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate
PubChem CID2192991
Molecular FormulaC16H24NO3-
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate
SMILESCC(=O)N[C@@H](C)C12C[C@@H]3C[C@@H](CC(CC(=O)[O-])(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-10(17-11(2)18)16-6-12-3-13(7-16)5-15(4-12,9-16)8-14(19)20/h10,12-13H,3-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t10-,12-,13+,15?,16?/m0/s1
InChIKeyFILJOBLEUYFETE-MOKSEWLOSA-M
XLogP1.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Adamantan-1-yl-acetylamino)-butyric acid pentyl ester
CID 11371517
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
{3-[1-(Acetylamino)ethyl]-1-adamantyl}acetic acid
CID 2941853
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
4-[(Adamantane-1-carbonyl)-amino]-butyric acid pentyl ester
CID 11416405
3-[1-(Acetylamino)ethyl]-1-adamantanecarboxylic acid
CID 2940952
3-[(Acetylamino)methyl]adamantane-1-carboxylic acid
CID 3240988
N,N'-diisopropyl-1,3-adamantanedicarboxamide
CID 2882568
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
Methyl 2-amino-3-(2-methyl-5-(2-methyl-4-(4-methylpentanamido)butan-2-yl)bicyclo[2.2.2]octan-2-yl)propanoate
CID 44433140
[3-(Acetylaminomethyl)adamantan-1-yl]acetic acid
CID 129758056

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate?
The IUPAC name of 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate (CID 2192991) is 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate.
What is the SMILES notation for 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate?
The canonical SMILES for 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate is CC(=O)N[C@@H](C)C12C[C@@H]3C[C@@H](CC(CC(=O)[O-])(C3)C1)C2.
What is the InChIKey of 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate?
The InChIKey is FILJOBLEUYFETE-MOKSEWLOSA-M. The full InChI is InChI=1S/C16H25NO3/c1-10(17-11(2)18)16-6-12-3-13(7-16)5-15(4-12,9-16)8-14(19)20/h10,12-13H,3-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t10-,12-,13+,15?,16?/m0/s1.
What are the key properties of 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate?
2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate has a molecular weight of 278.37 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate is sourced from PubChem (CID 2192991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).