tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate

C24H27N3O3 — CID 101243191

IUPACtert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/COc1nncc2ccccc12)Cc1ccccc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)26-20(16-18-10-5-4-6-11-18)13-9-15-29-22-21-14-8-7-12-19(21)17-25-27-22/h4-14,17,20H,15-16H2,1-3H3,(H,26,28)/b13-9+/t20-/m1/s1
InChIKeyYFBPDSXZMKHUTM-CWUFLNSKSA-N
MW405.50 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate (PubChem CID 101243191) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate
PubChem CID101243191
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nametert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/COc1nncc2ccccc12)Cc1ccccc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)26-20(16-18-10-5-4-6-11-18)13-9-15-29-22-21-14-8-7-12-19(21)17-25-27-22/h4-14,17,20H,15-16H2,1-3H3,(H,26,28)/b13-9+/t20-/m1/s1
InChIKeyYFBPDSXZMKHUTM-CWUFLNSKSA-N
XLogP4.70
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[(2S)-1-naphthalen-1-yl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 173331106
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(E)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylhex-3-en-2-yl]carbamate
CID 22949424
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-[(Z)-1-(4-hydroxyphenyl)non-3-en-2-yl]carbamate
CID 147005725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate (CID 101243191) is tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/COc1nncc2ccccc12)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate?
The InChIKey is YFBPDSXZMKHUTM-CWUFLNSKSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)26-20(16-18-10-5-4-6-11-18)13-9-15-29-22-21-14-8-7-12-19(21)17-25-27-22/h4-14,17,20H,15-16H2,1-3H3,(H,26,28)/b13-9+/t20-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate is sourced from PubChem (CID 101243191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).