phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate

C15H15N3O3 — CID 166027513

IUPACphenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
SMILESN#CN1C2CC[C@H]1C[C@H]2NC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H15N3O3/c16-9-18-10-6-7-13(18)12(8-10)17-14(19)15(20)21-11-4-2-1-3-5-11/h1-5,10,12-13H,6-8H2,(H,17,19)/t10-,12+,13?/m0/s1
InChIKeyQBTUQINXNUXVPC-LQNXFFKNSA-N
MW285.30 g/mol
LogP0.79
Rot. Bonds2

About phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate

phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate (PubChem CID 166027513) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namephenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
PubChem CID166027513
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namephenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
SMILESN#CN1C2CC[C@H]1C[C@H]2NC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H15N3O3/c16-9-18-10-6-7-13(18)12(8-10)17-14(19)15(20)21-11-4-2-1-3-5-11/h1-5,10,12-13H,6-8H2,(H,17,19)/t10-,12+,13?/m0/s1
InChIKeyQBTUQINXNUXVPC-LQNXFFKNSA-N
XLogP0.79
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481849
3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 162690764
tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 162690713
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 146382375
(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide
CID 162690728
2-[2-(3-bromophenyl)ethylamino]-N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)acetamide
CID 162690613
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 162690770
benzene;phenyl N-cyclopropylcarbamate
CID 171499901
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 162690629
5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
CID 167589219
tert-butyl (1S,2S,4R)-2-[(2-phenoxyacetyl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 97290215

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate?
The IUPAC name of phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate (CID 166027513) is phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate?
The canonical SMILES for phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate is N#CN1C2CC[C@H]1C[C@H]2NC(=O)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate?
The InChIKey is QBTUQINXNUXVPC-LQNXFFKNSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-9-18-10-6-7-13(18)12(8-10)17-14(19)15(20)21-11-4-2-1-3-5-11/h1-5,10,12-13H,6-8H2,(H,17,19)/t10-,12+,13?/m0/s1.
What are the key properties of phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate?
phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate has a molecular weight of 285.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 166027513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).