(2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

C12H16F3NO3 — CID 134917052

IUPAC(2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESC=C1CCCCC[C@H]1[C@@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H16F3NO3/c1-7-5-3-2-4-6-8(7)9(10(17)18)16-11(19)12(13,14)15/h8-9H,1-6H2,(H,16,19)(H,17,18)/t8-,9-/m1/s1
InChIKeyNNJJRTWSJPGNMZ-RKDXNWHRSA-N
MW279.26 g/mol
LogP2.25
Rot. Bonds3

About (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

(2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 134917052) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID134917052
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESC=C1CCCCC[C@H]1[C@@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H16F3NO3/c1-7-5-3-2-4-6-8(7)9(10(17)18)16-11(19)12(13,14)15/h8-9H,1-6H2,(H,16,19)(H,17,18)/t8-,9-/m1/s1
InChIKeyNNJJRTWSJPGNMZ-RKDXNWHRSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 134916888
CID 134916888
CID 134916918
CID 134916918
CID 134917006
CID 134917006
CID 134917026
CID 134917026
CID 134917175
CID 134917175
CID 134917176
CID 134917176
CID 134989638
CID 134989638
CID 142490793
CID 142490793
CID 146471459
CID 146471459
CID 134916937
CID 134916937
CID 134917106
CID 134917106
CID 11023199
CID 11023199

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (CID 134917052) is (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is C=C1CCCCC[C@H]1[C@@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is NNJJRTWSJPGNMZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-7-5-3-2-4-6-8(7)9(10(17)18)16-11(19)12(13,14)15/h8-9H,1-6H2,(H,16,19)(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
(2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 279.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 134917052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).