3-(acetamidomethyl)adamantane-1-carboxylic acid

C14H21NO3 — CID 3240988

IUPAC3-(acetamidomethyl)adamantane-1-carboxylic acid
SMILESCC(=O)NCC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C14H21NO3/c1-9(16)15-8-13-3-10-2-11(4-13)6-14(5-10,7-13)12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMORUZSVHEJQCOF-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.79
Rot. Bonds3

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

3-(acetamidomethyl)adamantane-1-carboxylic acid (PubChem CID 3240988) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(acetamidomethyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(acetamidomethyl)adamantane-1-carboxylic acid
PubChem CID3240988
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(acetamidomethyl)adamantane-1-carboxylic acid
SMILESCC(=O)NCC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C14H21NO3/c1-9(16)15-8-13-3-10-2-11(4-13)6-14(5-10,7-13)12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMORUZSVHEJQCOF-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(acetamidomethyl)adamantane-1-carboxylic acid (CID 3240988) is 3-(acetamidomethyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(acetamidomethyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(acetamidomethyl)adamantane-1-carboxylic acid is CC(=O)NCC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-(acetamidomethyl)adamantane-1-carboxylic acid?
The InChIKey is MORUZSVHEJQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(16)15-8-13-3-10-2-11(4-13)6-14(5-10,7-13)12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(acetamidomethyl)adamantane-1-carboxylic acid?
3-(acetamidomethyl)adamantane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 3240988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).