2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid

C10H14FNO4 — CID 129283550

IUPAC2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
SMILESO=C(O)CC1(C[N+](=O)[O-])C[C@H]2C[C@H](F)C[C@H]21
InChIInChI=1S/C10H14FNO4/c11-7-1-6-3-10(4-9(13)14,5-12(15)16)8(6)2-7/h6-8H,1-5H2,(H,13,14)/t6-,7+,8-,10?/m1/s1
InChIKeyMTORUXHNTLOQSF-ULFAAJNHSA-N
MW231.22 g/mol
LogP1.49
Rot. Bonds4

About 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid

2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid (PubChem CID 129283550) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
PubChem CID129283550
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
SMILESO=C(O)CC1(C[N+](=O)[O-])C[C@H]2C[C@H](F)C[C@H]21
InChIInChI=1S/C10H14FNO4/c11-7-1-6-3-10(4-9(13)14,5-12(15)16)8(6)2-7/h6-8H,1-5H2,(H,13,14)/t6-,7+,8-,10?/m1/s1
InChIKeyMTORUXHNTLOQSF-ULFAAJNHSA-N
XLogP1.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.49
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-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
The IUPAC name of 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid (CID 129283550) is 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid is O=C(O)CC1(C[N+](=O)[O-])C[C@H]2C[C@H](F)C[C@H]21.
What is the InChIKey of 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
The InChIKey is MTORUXHNTLOQSF-ULFAAJNHSA-N. The full InChI is InChI=1S/C10H14FNO4/c11-7-1-6-3-10(4-9(13)14,5-12(15)16)8(6)2-7/h6-8H,1-5H2,(H,13,14)/t6-,7+,8-,10?/m1/s1.
What are the key properties of 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid has a molecular weight of 231.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid is sourced from PubChem (CID 129283550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).