tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C16H25FN2O3 — CID 99825587

IUPACtert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)N[C@H]1C=CCCC1
InChIInChI=1S/C16H25FN2O3/c1-16(2,3)22-15(21)19-10-11(17)9-13(19)14(20)18-12-7-5-4-6-8-12/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,18,20)/t11-,12-,13+/m0/s1
InChIKeyLIUWEMDGSHHZBG-RWMBFGLXSA-N
MW312.39 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 99825587) has the molecular formula C16H25FN2O3 and a molecular weight of 312.39 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID99825587
Molecular FormulaC16H25FN2O3
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Nametert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)N[C@H]1C=CCCC1
InChIInChI=1S/C16H25FN2O3/c1-16(2,3)22-15(21)19-10-11(17)9-13(19)14(20)18-12-7-5-4-6-8-12/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,18,20)/t11-,12-,13+/m0/s1
InChIKeyLIUWEMDGSHHZBG-RWMBFGLXSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 99825587) is tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)N[C@H]1C=CCCC1.
What is the InChIKey of tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is LIUWEMDGSHHZBG-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-16(2,3)22-15(21)19-10-11(17)9-13(19)14(20)18-12-7-5-4-6-8-12/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,18,20)/t11-,12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 99825587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).