tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate

C19H25FN4O3 — CID 136655278

IUPACtert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate
SMILESC[C@H]1C[C@]2(CCN1)C(=NC(=O)OC(C)(C)C)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C19H25FN4O3/c1-12-11-19(8-9-21-12)15(23-17(26)27-18(2,3)4)22-16(25)24(19)14-7-5-6-13(20)10-14/h5-7,10,12,21H,8-9,11H2,1-4H3,(H,22,23,25,26)/t12-,19+/m0/s1
InChIKeyDZEGWVXZXXFMNG-HXPMCKFVSA-N
MW376.43 g/mol
LogP3.20
Rot. Bonds1

About tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate

tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate (PubChem CID 136655278) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate
PubChem CID136655278
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Nametert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate
SMILESC[C@H]1C[C@]2(CCN1)C(=NC(=O)OC(C)(C)C)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C19H25FN4O3/c1-12-11-19(8-9-21-12)15(23-17(26)27-18(2,3)4)22-16(25)24(19)14-7-5-6-13(20)10-14/h5-7,10,12,21H,8-9,11H2,1-4H3,(H,22,23,25,26)/t12-,19+/m0/s1
InChIKeyDZEGWVXZXXFMNG-HXPMCKFVSA-N
XLogP3.20
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate?
The IUPAC name of tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate (CID 136655278) is tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate is C[C@H]1C[C@]2(CCN1)C(=NC(=O)OC(C)(C)C)NC(=O)N2c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate?
The InChIKey is DZEGWVXZXXFMNG-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-12-11-19(8-9-21-12)15(23-17(26)27-18(2,3)4)22-16(25)24(19)14-7-5-6-13(20)10-14/h5-7,10,12,21H,8-9,11H2,1-4H3,(H,22,23,25,26)/t12-,19+/m0/s1.
What are the key properties of tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate?
tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate has a molecular weight of 376.43 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate is sourced from PubChem (CID 136655278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).