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

C10H12F3NO3 — CID 134989638

IUPAC(2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESC=C1CCC[C@H]1[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-5-3-2-4-6(5)7(8(15)16)14-9(17)10(11,12)13/h6-7H,1-4H2,(H,14,17)(H,15,16)/t6-,7+/m1/s1
InChIKeyRRNFPMKOFIOXIX-RQJHMYQMSA-N
MW251.20 g/mol
LogP1.47
Rot. Bonds3

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

(2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 134989638) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID134989638
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESC=C1CCC[C@H]1[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-5-3-2-4-6(5)7(8(15)16)14-9(17)10(11,12)13/h6-7H,1-4H2,(H,14,17)(H,15,16)/t6-,7+/m1/s1
InChIKeyRRNFPMKOFIOXIX-RQJHMYQMSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.47
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-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of (2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (CID 134989638) is (2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for (2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is C=C1CCC[C@H]1[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is RRNFPMKOFIOXIX-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-5-3-2-4-6(5)7(8(15)16)14-9(17)10(11,12)13/h6-7H,1-4H2,(H,14,17)(H,15,16)/t6-,7+/m1/s1.
What are the key properties of (2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
(2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 251.20 g/mol, XLogP of 1.47, 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-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 134989638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).