3-(1-acetamidoethyl)adamantane-1-carboxylic acid

C15H23NO3 — CID 2940952

IUPAC3-(1-acetamidoethyl)adamantane-1-carboxylic acid
SMILESCC(=O)NC(C)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C15H23NO3/c1-9(16-10(2)17)14-4-11-3-12(5-14)7-15(6-11,8-14)13(18)19/h9,11-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJKGFQDXZHDAPDN-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.18
Rot. Bonds3

About 3-(1-acetamidoethyl)adamantane-1-carboxylic acid

3-(1-acetamidoethyl)adamantane-1-carboxylic acid (PubChem CID 2940952) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(1-acetamidoethyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-acetamidoethyl)adamantane-1-carboxylic acid
PubChem CID2940952
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-(1-acetamidoethyl)adamantane-1-carboxylic acid
SMILESCC(=O)NC(C)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C15H23NO3/c1-9(16-10(2)17)14-4-11-3-12(5-14)7-15(6-11,8-14)13(18)19/h9,11-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJKGFQDXZHDAPDN-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-Acetamidoadamantan-1-yl)acetic acid
CID 2802830
{3-[1-(Acetylamino)ethyl]-1-adamantyl}acetic acid
CID 2941853
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
[1-(Adamantan-2-ylcarbamoylmethyl)-cyclopentyl]-acetic acid
CID 24947239
3-[(Acetylamino)methyl]adamantane-1-carboxylic acid
CID 3240988
4-(4-Cyclopropylcarbamoyl-3,3-dimethyl-butyrylamino)-adamantane-1-carboxylic acid
CID 45272365
4-(2-Oxopyrrolidin-1-yl)adamantane-1-carboxylic acid
CID 64522
[3-(Acetylaminomethyl)adamantan-1-yl]acetic acid
CID 129758056
4-(2-Cyclohexylacetamido)cyclohexane-1-carboxylic acid
CID 47003034
2-(2-Adamantanylacetylamino)-4-methylpentanoic acid
CID 2770858
2-(1-Adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid
CID 4269380
[5-(Acetamido)adamantane-1,3-diyl]diacetic acid
CID 129755639

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetamidoethyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(1-acetamidoethyl)adamantane-1-carboxylic acid (CID 2940952) is 3-(1-acetamidoethyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(1-acetamidoethyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(1-acetamidoethyl)adamantane-1-carboxylic acid is CC(=O)NC(C)C12CC3CC(CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of 3-(1-acetamidoethyl)adamantane-1-carboxylic acid?
The InChIKey is JKGFQDXZHDAPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9(16-10(2)17)14-4-11-3-12(5-14)7-15(6-11,8-14)13(18)19/h9,11-12H,3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(1-acetamidoethyl)adamantane-1-carboxylic acid?
3-(1-acetamidoethyl)adamantane-1-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetamidoethyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 2940952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).