tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate

C16H29FN2O4 — CID 13109090

IUPACtert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
SMILESC/C(=C\C(CF)NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29FN2O4/c1-11(10-18-13(20)22-15(2,3)4)8-12(9-17)19-14(21)23-16(5,6)7/h8,12H,9-10H2,1-7H3,(H,18,20)(H,19,21)/b11-8+
InChIKeyXATQKPYYZJEXJB-DHZHZOJOSA-N
MW332.42 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate

tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate (PubChem CID 13109090) has the molecular formula C16H29FN2O4 and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
PubChem CID13109090
Molecular FormulaC16H29FN2O4
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
SMILESC/C(=C\C(CF)NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29FN2O4/c1-11(10-18-13(20)22-15(2,3)4)8-12(9-17)19-14(21)23-16(5,6)7/h8,12H,9-10H2,1-7H3,(H,18,20)(H,19,21)/b11-8+
InChIKeyXATQKPYYZJEXJB-DHZHZOJOSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate (CID 13109090) is tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate is C/C(=C\C(CF)NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
The InChIKey is XATQKPYYZJEXJB-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H29FN2O4/c1-11(10-18-13(20)22-15(2,3)4)8-12(9-17)19-14(21)23-16(5,6)7/h8,12H,9-10H2,1-7H3,(H,18,20)(H,19,21)/b11-8+.
What are the key properties of tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate has a molecular weight of 332.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate is sourced from PubChem (CID 13109090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).