2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate

C16H21F4NO4 — CID 11892313

IUPAC2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CC=CC[C@@H]1C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H21F4NO4/c17-15(18)16(19,20)9-25-14(23)12-6-2-1-5-11(12)13(22)21-8-10-4-3-7-24-10/h1-2,10-12,15H,3-9H2,(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyRDXBMMHFPRBJRS-SRVKXCTJSA-N
MW367.34 g/mol
LogP2.31
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate

2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 11892313) has the molecular formula C16H21F4NO4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID11892313
Molecular FormulaC16H21F4NO4
Molecular Weight367.34 g/mol
Exact Mass367.14
IUPAC Name2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CC=CC[C@@H]1C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H21F4NO4/c17-15(18)16(19,20)9-25-14(23)12-6-2-1-5-11(12)13(22)21-8-10-4-3-7-24-10/h1-2,10-12,15H,3-9H2,(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyRDXBMMHFPRBJRS-SRVKXCTJSA-N
XLogP2.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate (CID 11892313) is 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate is O=C(NC[C@@H]1CCCO1)[C@H]1CC=CC[C@@H]1C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is RDXBMMHFPRBJRS-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H21F4NO4/c17-15(18)16(19,20)9-25-14(23)12-6-2-1-5-11(12)13(22)21-8-10-4-3-7-24-10/h1-2,10-12,15H,3-9H2,(H,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 367.34 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11892313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).