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

C12H16F3NO3 — CID 134917026

IUPAC(2S)-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-BDAKNGLRSA-N
MW279.26 g/mol
LogP2.25
Rot. Bonds3

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

(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 134917026) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID134917026
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(2S)-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-BDAKNGLRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (CID 134917026) is (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for (2S)-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 (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is NNJJRTWSJPGNMZ-BDAKNGLRSA-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 (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
(2S)-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 (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 134917026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).