tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate

C17H31FN2O2 — CID 167136892

IUPACtert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate
SMILESCC/C=C(\CC)CN1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31FN2O2/c1-6-8-13(7-2)11-20-10-9-14(18)15(12-20)19-16(21)22-17(3,4)5/h8,14-15H,6-7,9-12H2,1-5H3,(H,19,21)/b13-8+/t14-,15-/m1/s1
InChIKeyRVMOPZPYTTXJAU-ISJXMTRFSA-N
MW314.44 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate (PubChem CID 167136892) has the molecular formula C17H31FN2O2 and a molecular weight of 314.44 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate
PubChem CID167136892
Molecular FormulaC17H31FN2O2
Molecular Weight314.44 g/mol
Exact Mass314.24
IUPAC Nametert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate
SMILESCC/C=C(\CC)CN1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31FN2O2/c1-6-8-13(7-2)11-20-10-9-14(18)15(12-20)19-16(21)22-17(3,4)5/h8,14-15H,6-7,9-12H2,1-5H3,(H,19,21)/b13-8+/t14-,15-/m1/s1
InChIKeyRVMOPZPYTTXJAU-ISJXMTRFSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.67
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 N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate (CID 167136892) is tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate is CC/C=C(\CC)CN1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate?
The InChIKey is RVMOPZPYTTXJAU-ISJXMTRFSA-N. The full InChI is InChI=1S/C17H31FN2O2/c1-6-8-13(7-2)11-20-10-9-14(18)15(12-20)19-16(21)22-17(3,4)5/h8,14-15H,6-7,9-12H2,1-5H3,(H,19,21)/b13-8+/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate has a molecular weight of 314.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 167136892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).