2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid

C14H18F3NO3 — CID 119350268

IUPAC2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)13-4-8-1-9(5-13)3-12(2-8,7-13)11(21)18-6-10(19)20/h8-9H,1-7H2,(H,18,21)(H,19,20)
InChIKeyHBRQTNLNYNFRIN-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.34
Rot. Bonds3

About 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid

2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid (PubChem CID 119350268) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid
PubChem CID119350268
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)13-4-8-1-9(5-13)3-12(2-8,7-13)11(21)18-6-10(19)20/h8-9H,1-7H2,(H,18,21)(H,19,20)
InChIKeyHBRQTNLNYNFRIN-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)adamantane-1-carboxamide;hydrochloride
CID 120891376
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354640
1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid
CID 175603286
1-fluoro-3-(trifluoromethyl)adamantane
CID 13401036
N-(2-amino-2-sulfanylideneethyl)adamantane-1-carboxamide
CID 61126891
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
adamantane-1,3-dicarbohydrazide
CID 122207012
3-chloro-N-(2-oxo-2-piperidin-1-ylethyl)adamantane-1-carboxamide
CID 17410513
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone
CID 120748844
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid (CID 119350268) is 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid?
The InChIKey is HBRQTNLNYNFRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c15-14(16,17)13-4-8-1-9(5-13)3-12(2-8,7-13)11(21)18-6-10(19)20/h8-9H,1-7H2,(H,18,21)(H,19,20).
What are the key properties of 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid?
2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid has a molecular weight of 305.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 119350268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).