(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C18H20BrN3O4 — CID 135317992

IUPAC(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N(C(=O)O)[C@@H]1C2
InChIInChI=1S/C18H20BrN3O4/c1-3-7-26-10-18-8-12(22(17(24)25)13(18)9-18)16(23)21-15-11(4-2)5-6-14(19)20-15/h3-6,12-13H,1-2,7-10H2,(H,24,25)(H,20,21,23)/t12-,13+,18-/m0/s1
InChIKeyLHVKLERLTAXLKF-JCGVRSQUSA-N
MW422.28 g/mol
LogP3.14
Rot. Bonds7

About (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 135317992) has the molecular formula C18H20BrN3O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID135317992
Molecular FormulaC18H20BrN3O4
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Name(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N(C(=O)O)[C@@H]1C2
InChIInChI=1S/C18H20BrN3O4/c1-3-7-26-10-18-8-12(22(17(24)25)13(18)9-18)16(23)21-15-11(4-2)5-6-14(19)20-15/h3-6,12-13H,1-2,7-10H2,(H,24,25)(H,20,21,23)/t12-,13+,18-/m0/s1
InChIKeyLHVKLERLTAXLKF-JCGVRSQUSA-N
XLogP3.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175706368
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
5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318139
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
pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
CID 170087586
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752
(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318193
(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166767087
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
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
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
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 156566499

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (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) is (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N(C(=O)O)[C@@H]1C2.
What is the InChIKey of (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is LHVKLERLTAXLKF-JCGVRSQUSA-N. The full InChI is InChI=1S/C18H20BrN3O4/c1-3-7-26-10-18-8-12(22(17(24)25)13(18)9-18)16(23)21-15-11(4-2)5-6-14(19)20-15/h3-6,12-13H,1-2,7-10H2,(H,24,25)(H,20,21,23)/t12-,13+,18-/m0/s1.
What are the key properties of (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 135317992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).