2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid

C10H16F2N2O3 — CID 134465898

IUPAC2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CC(F)C(N)CC1F
InChIInChI=1S/C10H16F2N2O3/c1-14(4-9(15)16)10(17)5-2-7(12)8(13)3-6(5)11/h5-8H,2-4,13H2,1H3,(H,15,16)
InChIKeyMFBLRSDXBVMOAR-UHFFFAOYSA-N
MW250.24 g/mol
LogP-0.06
Rot. Bonds3

About 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid

2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid (PubChem CID 134465898) has the molecular formula C10H16F2N2O3 and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid
PubChem CID134465898
Molecular FormulaC10H16F2N2O3
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CC(F)C(N)CC1F
InChIInChI=1S/C10H16F2N2O3/c1-14(4-9(15)16)10(17)5-2-7(12)8(13)3-6(5)11/h5-8H,2-4,13H2,1H3,(H,15,16)
InChIKeyMFBLRSDXBVMOAR-UHFFFAOYSA-N
XLogP-0.06
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid (CID 134465898) is 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1CC(F)C(N)CC1F.
What is the InChIKey of 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid?
The InChIKey is MFBLRSDXBVMOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O3/c1-14(4-9(15)16)10(17)5-2-7(12)8(13)3-6(5)11/h5-8H,2-4,13H2,1H3,(H,15,16).
What are the key properties of 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid?
2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid has a molecular weight of 250.24 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2,5-difluorocyclohexanecarbonyl)-methylamino]acetic acid is sourced from PubChem (CID 134465898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).