tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C23H31NO5 — CID 69229930

IUPACtert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC/C=C/CC(O)(C(=O)OCC1C2CN(C(=O)OC(C)(C)C)CC12)c1ccccc1
InChIInChI=1S/C23H31NO5/c1-5-6-12-23(27,16-10-8-7-9-11-16)20(25)28-15-19-17-13-24(14-18(17)19)21(26)29-22(2,3)4/h5-11,17-19,27H,12-15H2,1-4H3/b6-5+
InChIKeyKNWAPYPIHCWVQS-AATRIKPKSA-N
MW401.50 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 69229930) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID69229930
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Nametert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC/C=C/CC(O)(C(=O)OCC1C2CN(C(=O)OC(C)(C)C)CC12)c1ccccc1
InChIInChI=1S/C23H31NO5/c1-5-6-12-23(27,16-10-8-7-9-11-16)20(25)28-15-19-17-13-24(14-18(17)19)21(26)29-22(2,3)4/h5-11,17-19,27H,12-15H2,1-4H3/b6-5+
InChIKeyKNWAPYPIHCWVQS-AATRIKPKSA-N
XLogP3.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 69229930) is tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C/C=C/CC(O)(C(=O)OCC1C2CN(C(=O)OC(C)(C)C)CC12)c1ccccc1.
What is the InChIKey of tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is KNWAPYPIHCWVQS-AATRIKPKSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-6-12-23(27,16-10-8-7-9-11-16)20(25)28-15-19-17-13-24(14-18(17)19)21(26)29-22(2,3)4/h5-11,17-19,27H,12-15H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 69229930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).