2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid

C14H19F2NO4 — CID 139300931

IUPAC2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid
SMILESCCC(C(=O)O)[C@]1(C[N+](=O)[O-])[C@@H]2C[C@@H]3CC[C@H]1[C@H]2C3(F)F
InChIInChI=1S/C14H19F2NO4/c1-2-8(12(18)19)13(6-17(20)21)9-4-3-7-5-10(13)11(9)14(7,15)16/h7-11H,2-6H2,1H3,(H,18,19)/t7-,8?,9-,10+,11+,13-/m0/s1
InChIKeyWHLCOLRAFJHTHM-ZGTAWKPRSA-N
MW303.31 g/mol
LogP2.67
Rot. Bonds5

About 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid

2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid (PubChem CID 139300931) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid
PubChem CID139300931
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid
SMILESCCC(C(=O)O)[C@]1(C[N+](=O)[O-])[C@@H]2C[C@@H]3CC[C@H]1[C@H]2C3(F)F
InChIInChI=1S/C14H19F2NO4/c1-2-8(12(18)19)13(6-17(20)21)9-4-3-7-5-10(13)11(9)14(7,15)16/h7-11H,2-6H2,1H3,(H,18,19)/t7-,8?,9-,10+,11+,13-/m0/s1
InChIKeyWHLCOLRAFJHTHM-ZGTAWKPRSA-N
XLogP2.67
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid?
The IUPAC name of 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid (CID 139300931) is 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid.
What is the SMILES notation for 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid?
The canonical SMILES for 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid is CCC(C(=O)O)[C@]1(C[N+](=O)[O-])[C@@H]2C[C@@H]3CC[C@H]1[C@H]2C3(F)F.
What is the InChIKey of 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid?
The InChIKey is WHLCOLRAFJHTHM-ZGTAWKPRSA-N. The full InChI is InChI=1S/C14H19F2NO4/c1-2-8(12(18)19)13(6-17(20)21)9-4-3-7-5-10(13)11(9)14(7,15)16/h7-11H,2-6H2,1H3,(H,18,19)/t7-,8?,9-,10+,11+,13-/m0/s1.
What are the key properties of 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid?
2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid is sourced from PubChem (CID 139300931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).