tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate

C16H23F3N2O2 — CID 87113140

IUPACtert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
SMILESC=C/C(F)=C(F)\C=C(\F)C[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N2O2/c1-5-12(18)13(19)7-11(17)6-10-8-20-9-14(10)21-15(22)23-16(2,3)4/h5,7,10,14,20H,1,6,8-9H2,2-4H3,(H,21,22)/b11-7+,13-12-/t10-,14-/m0/s1
InChIKeyRTLNXIIEQQPASA-MAFBRKPFSA-N
MW332.37 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate (PubChem CID 87113140) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
PubChem CID87113140
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
SMILESC=C/C(F)=C(F)\C=C(\F)C[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N2O2/c1-5-12(18)13(19)7-11(17)6-10-8-20-9-14(10)21-15(22)23-16(2,3)4/h5,7,10,14,20H,1,6,8-9H2,2-4H3,(H,21,22)/b11-7+,13-12-/t10-,14-/m0/s1
InChIKeyRTLNXIIEQQPASA-MAFBRKPFSA-N
XLogP3.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate (CID 87113140) is tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate is C=C/C(F)=C(F)\C=C(\F)C[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The InChIKey is RTLNXIIEQQPASA-MAFBRKPFSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-5-12(18)13(19)7-11(17)6-10-8-20-9-14(10)21-15(22)23-16(2,3)4/h5,7,10,14,20H,1,6,8-9H2,2-4H3,(H,21,22)/b11-7+,13-12-/t10-,14-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate has a molecular weight of 332.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-[(2E,4Z)-2,4,5-trifluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 87113140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).