2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid

C17H27NO2 — CID 116684131

IUPAC2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C17H27NO2/c1-11(16(19)20)15-8-18(9-15)10-17-5-12-2-13(6-17)4-14(3-12)7-17/h11-15H,2-10H2,1H3,(H,19,20)
InChIKeyOKPUTLQZJXASJA-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.86
Rot. Bonds4

About 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid

2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid (PubChem CID 116684131) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid
PubChem CID116684131
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C17H27NO2/c1-11(16(19)20)15-8-18(9-15)10-17-5-12-2-13(6-17)4-14(3-12)7-17/h11-15H,2-10H2,1H3,(H,19,20)
InChIKeyOKPUTLQZJXASJA-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(1-adamantylmethyl)azetidin-3-yl]acetic acid
CID 64617514
1-(1-adamantylmethyl)azetidin-3-ol
CID 63282389
1-[1-(1-adamantylmethyl)piperidin-4-yl]ethanol
CID 106837476
1-(1-adamantylmethyl)pyrrolidine-3-carboxylic acid
CID 63030675
2-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684054
2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid
CID 104892422
2-[1-(2-bicyclo[2.2.1]heptanylmethyl)azetidin-3-yl]propanoic acid
CID 116683695
2-[1-(3-amino-3-oxopropyl)azetidin-3-yl]propanoic acid
CID 116684049
2-(1-adamantylmethylsulfanyl)propanoic acid
CID 43352472
2-[1-(3,3-dimethylbutyl)azetidin-3-yl]propanoic acid
CID 116683997
2-[1-[(E)-3-chloroprop-2-enyl]azetidin-3-yl]propanoic acid
CID 116684092
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid (CID 116684131) is 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(CC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid?
The InChIKey is OKPUTLQZJXASJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-11(16(19)20)15-8-18(9-15)10-17-5-12-2-13(6-17)4-14(3-12)7-17/h11-15H,2-10H2,1H3,(H,19,20).
What are the key properties of 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid?
2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid has a molecular weight of 277.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).