tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C23H29BrN2O4 — CID 162089578

IUPACtert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C23H29BrN2O4/c1-6-10-29-14-23-12-17(26(19(23)13-23)21(28)30-22(3,4)5)18(27)11-16-15(7-2)8-9-20(24)25-16/h6-9,17,19H,1-2,10-14H2,3-5H3/t17-,19+,23-/m0/s1
InChIKeyVGVRKDLOCUFGKQ-GWJPWWOOSA-N
MW477.40 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 162089578) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID162089578
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Nametert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C23H29BrN2O4/c1-6-10-29-14-23-12-17(26(19(23)13-23)21(28)30-22(3,4)5)18(27)11-16-15(7-2)8-9-20(24)25-16/h6-9,17,19H,1-2,10-14H2,3-5H3/t17-,19+,23-/m0/s1
InChIKeyVGVRKDLOCUFGKQ-GWJPWWOOSA-N
XLogP4.57
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 157293646
(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135317992
tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420833
tert-butyl (1R,5R)-3-[2-[6-bromo-3-[[hexyl(methyl)amino]methyl]-2-pyridinyl]acetyl]-5-ethenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 159019067
tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167621601
tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 158028044
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827
tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate
CID 170085006
1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone
CID 147749215
tert-butyl (3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170086408
tert-butyl (1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420417

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 162089578) is tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is C=CCOC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)OC(C)(C)C)[C@@H]1C2.
What is the InChIKey of tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is VGVRKDLOCUFGKQ-GWJPWWOOSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-6-10-29-14-23-12-17(26(19(23)13-23)21(28)30-22(3,4)5)18(27)11-16-15(7-2)8-9-20(24)25-16/h6-9,17,19H,1-2,10-14H2,3-5H3/t17-,19+,23-/m0/s1.
What are the key properties of tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 477.40 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5S)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 162089578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).