2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid

C12H15F2NO4 — CID 167720188

IUPAC2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)C1CC2C(C1)C2(F)F
InChIInChI=1S/C12H15F2NO4/c1-2-3-19-11(18)15-9(10(16)17)6-4-7-8(5-6)12(7,13)14/h2,6-9H,1,3-5H2,(H,15,18)(H,16,17)
InChIKeyZMTQQHWSIKWZTE-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.64
Rot. Bonds5

About 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid

2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid (PubChem CID 167720188) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid
PubChem CID167720188
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)C1CC2C(C1)C2(F)F
InChIInChI=1S/C12H15F2NO4/c1-2-3-19-11(18)15-9(10(16)17)6-4-7-8(5-6)12(7,13)14/h2,6-9H,1,3-5H2,(H,15,18)(H,16,17)
InChIKeyZMTQQHWSIKWZTE-UHFFFAOYSA-N
XLogP1.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-2-(hex-5-enoxycarbonylamino)acetic acid
CID 66781911
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617
(2S)-2-amino-2-[(1S,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 98088562
(2S)-2-cyclopentyl-2-(2-methylpent-4-enoxycarbonylamino)acetic acid
CID 59584889
2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
CID 59617538
(2S)-2-cyclohexyl-2-[[(2R)-2-methylpent-4-enoxy]carbonylamino]acetic acid
CID 59279898
(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 167733808
2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid
CID 123450440
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
(2S)-2-cyclopentyl-2-[[(1R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 118983364
6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde;2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)propanoic acid
CID 160638769
(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid
CID 68664954

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid?
The IUPAC name of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid (CID 167720188) is 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid is C=CCOC(=O)NC(C(=O)O)C1CC2C(C1)C2(F)F.
What is the InChIKey of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid?
The InChIKey is ZMTQQHWSIKWZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c1-2-3-19-11(18)15-9(10(16)17)6-4-7-8(5-6)12(7,13)14/h2,6-9H,1,3-5H2,(H,15,18)(H,16,17).
What are the key properties of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid?
2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid has a molecular weight of 275.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-2-(prop-2-enoxycarbonylamino)acetic acid is sourced from PubChem (CID 167720188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).