4-(2-adamantylamino)-4-oxobutanoic acid

C14H21NO3 — CID 4039495

IUPAC4-(2-adamantylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H21NO3/c16-12(1-2-13(17)18)15-14-10-4-8-3-9(6-10)7-11(14)5-8/h8-11,14H,1-7H2,(H,15,16)(H,17,18)
InChIKeyNAVHWDKCRCGPER-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.79
Rot. Bonds4

About 4-(2-adamantylamino)-4-oxobutanoic acid

4-(2-adamantylamino)-4-oxobutanoic acid (PubChem CID 4039495) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(2-adamantylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-adamantylamino)-4-oxobutanoic acid
PubChem CID4039495
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(2-adamantylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H21NO3/c16-12(1-2-13(17)18)15-14-10-4-8-3-9(6-10)7-11(14)5-8/h8-11,14H,1-7H2,(H,15,16)(H,17,18)
InChIKeyNAVHWDKCRCGPER-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 4-(2-adamantylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-adamantylamino)-4-oxobutanoic acid (CID 4039495) is 4-(2-adamantylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-adamantylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-adamantylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-(2-adamantylamino)-4-oxobutanoic acid?
The InChIKey is NAVHWDKCRCGPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-12(1-2-13(17)18)15-14-10-4-8-3-9(6-10)7-11(14)5-8/h8-11,14H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 4-(2-adamantylamino)-4-oxobutanoic acid?
4-(2-adamantylamino)-4-oxobutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylamino)-4-oxobutanoic acid is sourced from PubChem (CID 4039495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).