tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate

C21H29N3O4 — CID 177209320

IUPACtert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)/C(=N/N)C2
InChIInChI=1S/C21H29N3O4/c1-19(2,3)28-17(25)20-9-11-21(12-10-20,16(13-20)24-22)23-18(26)27-14-15-7-5-4-6-8-15/h4-8H,9-14,22H2,1-3H3,(H,23,26)/b24-16+
InChIKeyHYFDVBDBVCWJKS-LFVJCYFKSA-N
MW387.48 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate

tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 177209320) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID177209320
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)/C(=N/N)C2
InChIInChI=1S/C21H29N3O4/c1-19(2,3)28-17(25)20-9-11-21(12-10-20,16(13-20)24-22)23-18(26)27-14-15-7-5-4-6-8-15/h4-8H,9-14,22H2,1-3H3,(H,23,26)/b24-16+
InChIKeyHYFDVBDBVCWJKS-LFVJCYFKSA-N
XLogP3.27
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
benzyl N-[2-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]furan-2-yl]propan-2-yl]carbamate
CID 58430940
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 177209309
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59963898

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate (CID 177209320) is tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate is CC(C)(C)OC(=O)C12CCC(NC(=O)OCc3ccccc3)(CC1)/C(=N/N)C2.
What is the InChIKey of tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is HYFDVBDBVCWJKS-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-19(2,3)28-17(25)20-9-11-21(12-10-20,16(13-20)24-22)23-18(26)27-14-15-7-5-4-6-8-15/h4-8H,9-14,22H2,1-3H3,(H,23,26)/b24-16+.
What are the key properties of tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate?
tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 177209320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).