[(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C16H16F3NO5 — CID 10713460

IUPAC[(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1C=C[C@@H](C[N+](=O)[O-])C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO5/c1-24-15(16(17,18)19,12-5-3-2-4-6-12)14(21)25-13-8-7-11(9-13)10-20(22)23/h2-8,11,13H,9-10H2,1H3/t11-,13+,15-/m1/s1
InChIKeyPNDUXKKPIHXWAX-OSAQELSMSA-N
MW359.30 g/mol
LogP2.86
Rot. Bonds6

About [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10713460) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10713460
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Name[(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1C=C[C@@H](C[N+](=O)[O-])C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO5/c1-24-15(16(17,18)19,12-5-3-2-4-6-12)14(21)25-13-8-7-11(9-13)10-20(22)23/h2-8,11,13H,9-10H2,1H3/t11-,13+,15-/m1/s1
InChIKeyPNDUXKKPIHXWAX-OSAQELSMSA-N
XLogP2.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10713460) is [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1C=C[C@@H](C[N+](=O)[O-])C1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PNDUXKKPIHXWAX-OSAQELSMSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-24-15(16(17,18)19,12-5-3-2-4-6-12)14(21)25-13-8-7-11(9-13)10-20(22)23/h2-8,11,13H,9-10H2,1H3/t11-,13+,15-/m1/s1.
What are the key properties of [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 359.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10713460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).