3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid

C17H19F2NO3 — CID 124704203

IUPAC3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)C1[C@@H]2CCC[C@@H]12
InChIInChI=1S/C17H19F2NO3/c18-13-6-1-3-10(16(13)19)9-20(8-7-14(21)22)17(23)15-11-4-2-5-12(11)15/h1,3,6,11-12,15H,2,4-5,7-9H2,(H,21,22)/t11-,12-/m1/s1
InChIKeyVLNXRQMCGAQADE-VXGBXAGGSA-N
MW323.34 g/mol
LogP2.81
Rot. Bonds6

About 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid

3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid (PubChem CID 124704203) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
PubChem CID124704203
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)C1[C@@H]2CCC[C@@H]12
InChIInChI=1S/C17H19F2NO3/c18-13-6-1-3-10(16(13)19)9-20(8-7-14(21)22)17(23)15-11-4-2-5-12(11)15/h1,3,6,11-12,15H,2,4-5,7-9H2,(H,21,22)/t11-,12-/m1/s1
InChIKeyVLNXRQMCGAQADE-VXGBXAGGSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
CID 119212482
3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704329
3-[(2,3-difluorophenyl)methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119212465
3-[(2,3-difluorophenyl)methyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]propanoic acid
CID 125151849
3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
CID 124689274
3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119212472
N-benzyl-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600654
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 75400944
3-[cyclopentyl-[2-(2-fluorophenyl)ethyl]amino]propanoic acid
CID 119135037
3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid
CID 167881605

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid (CID 124704203) is 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1F)C(=O)C1[C@@H]2CCC[C@@H]12.
What is the InChIKey of 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The InChIKey is VLNXRQMCGAQADE-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19F2NO3/c18-13-6-1-3-10(16(13)19)9-20(8-7-14(21)22)17(23)15-11-4-2-5-12(11)15/h1,3,6,11-12,15H,2,4-5,7-9H2,(H,21,22)/t11-,12-/m1/s1.
What are the key properties of 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 124704203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).