tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate

C17H25FN2O2 — CID 130409329

IUPACtert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate
SMILESC=C(C)C[C@](C)(NC(=O)OC(C)(C)C)c1cc(N)ccc1F
InChIInChI=1S/C17H25FN2O2/c1-11(2)10-17(6,20-15(21)22-16(3,4)5)13-9-12(19)7-8-14(13)18/h7-9H,1,10,19H2,2-6H3,(H,20,21)/t17-/m0/s1
InChIKeyGDQMRJVDGQBMIR-KRWDZBQOSA-N
MW308.40 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate (PubChem CID 130409329) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate
PubChem CID130409329
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate
SMILESC=C(C)C[C@](C)(NC(=O)OC(C)(C)C)c1cc(N)ccc1F
InChIInChI=1S/C17H25FN2O2/c1-11(2)10-17(6,20-15(21)22-16(3,4)5)13-9-12(19)7-8-14(13)18/h7-9H,1,10,19H2,2-6H3,(H,20,21)/t17-/m0/s1
InChIKeyGDQMRJVDGQBMIR-KRWDZBQOSA-N
XLogP4.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate
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tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
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tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate (CID 130409329) is tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate is C=C(C)C[C@](C)(NC(=O)OC(C)(C)C)c1cc(N)ccc1F.
What is the InChIKey of tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate?
The InChIKey is GDQMRJVDGQBMIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-11(2)10-17(6,20-15(21)22-16(3,4)5)13-9-12(19)7-8-14(13)18/h7-9H,1,10,19H2,2-6H3,(H,20,21)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 130409329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).