tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate

C15H27FN8O3 — CID 163629285

IUPACtert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate
SMILESCC(N)NC/C(F)=C\CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C15H27FN8O3/c1-9(17)18-8-10(16)6-5-7-11(19-14(26)27-15(2,3)4)12(25)20-13-21-23-24-22-13/h6,9,11,18H,5,7-8,17H2,1-4H3,(H,19,26)(H2,20,21,22,23,24,25)/b10-6+/t9?,11-/m0/s1
InChIKeyHURNROUABGZVLA-XIUVXPLTSA-N
MW386.43 g/mol
LogP0.56
Rot. Bonds9

About tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate

tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate (PubChem CID 163629285) has the molecular formula C15H27FN8O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate
PubChem CID163629285
Molecular FormulaC15H27FN8O3
Molecular Weight386.43 g/mol
Exact Mass386.22
IUPAC Nametert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate
SMILESCC(N)NC/C(F)=C\CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C15H27FN8O3/c1-9(17)18-8-10(16)6-5-7-11(19-14(26)27-15(2,3)4)12(25)20-13-21-23-24-22-13/h6,9,11,18H,5,7-8,17H2,1-4H3,(H,19,26)(H2,20,21,22,23,24,25)/b10-6+/t9?,11-/m0/s1
InChIKeyHURNROUABGZVLA-XIUVXPLTSA-N
XLogP0.56
TPSA159.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate (CID 163629285) is tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate is CC(N)NC/C(F)=C\CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate?
The InChIKey is HURNROUABGZVLA-XIUVXPLTSA-N. The full InChI is InChI=1S/C15H27FN8O3/c1-9(17)18-8-10(16)6-5-7-11(19-14(26)27-15(2,3)4)12(25)20-13-21-23-24-22-13/h6,9,11,18H,5,7-8,17H2,1-4H3,(H,19,26)(H2,20,21,22,23,24,25)/b10-6+/t9?,11-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate has a molecular weight of 386.43 g/mol, XLogP of 0.56, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-7-(1-aminoethylamino)-6-fluoro-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate is sourced from PubChem (CID 163629285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).