benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate

C17H14ClN3O3 — CID 129388370

IUPACbenzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)N(c2ccnc(Cl)c2)[C@H]2C[C@H]21
InChIInChI=1S/C17H14ClN3O3/c18-15-8-12(6-7-19-15)20-13-9-14(13)21(16(20)22)17(23)24-10-11-4-2-1-3-5-11/h1-8,13-14H,9-10H2/t13-,14+/m0/s1
InChIKeyDVAHPZWJJRLGOD-UONOGXRCSA-N
MW343.77 g/mol
LogP3.45
Rot. Bonds3

About benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 129388370) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID129388370
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Namebenzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)N(c2ccnc(Cl)c2)[C@H]2C[C@H]21
InChIInChI=1S/C17H14ClN3O3/c18-15-8-12(6-7-19-15)20-13-9-14(13)21(16(20)22)17(23)24-10-11-4-2-1-3-5-11/h1-8,13-14H,9-10H2/t13-,14+/m0/s1
InChIKeyDVAHPZWJJRLGOD-UONOGXRCSA-N
XLogP3.45
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878
benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 136814412
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (5S)-5-carbamoyl-2-oxoimidazolidine-1-carboxylate
CID 143123458
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylate
CID 6921644
benzyl 2-amino-5-oxo-4-phenyl-4H-imidazole-3-carboxylate
CID 15054177

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate (CID 129388370) is benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate is O=C(OCc1ccccc1)N1C(=O)N(c2ccnc(Cl)c2)[C@H]2C[C@H]21.
What is the InChIKey of benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is DVAHPZWJJRLGOD-UONOGXRCSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-15-8-12(6-7-19-15)20-13-9-14(13)21(16(20)22)17(23)24-10-11-4-2-1-3-5-11/h1-8,13-14H,9-10H2/t13-,14+/m0/s1.
What are the key properties of benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S)-4-(2-chloro-4-pyridinyl)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 129388370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).