ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate

C12H13ClN4O4 — CID 58405616

IUPACethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC2CC2N1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O4/c1-2-21-11(18)8-4-6-3-7(6)16(8)10-9(17(19)20)5-14-12(13)15-10/h5-8H,2-4H2,1H3/t6?,7?,8-/m1/s1
InChIKeyLEIUJGQUJLOMTL-KAVNDROISA-N
MW312.71 g/mol
LogP1.57
Rot. Bonds4

About ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate

ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 58405616) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID58405616
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Nameethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC2CC2N1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O4/c1-2-21-11(18)8-4-6-3-7(6)16(8)10-9(17(19)20)5-14-12(13)15-10/h5-8H,2-4H2,1H3/t6?,7?,8-/m1/s1
InChIKeyLEIUJGQUJLOMTL-KAVNDROISA-N
XLogP1.57
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(2-methylcyclopentyl)amino]propanoate
CID 87619349
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
CID 141261528
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate
CID 159220517
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
CID 167462930
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate (CID 58405616) is ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)[C@H]1CC2CC2N1c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is LEIUJGQUJLOMTL-KAVNDROISA-N. The full InChI is InChI=1S/C12H13ClN4O4/c1-2-21-11(18)8-4-6-3-7(6)16(8)10-9(17(19)20)5-14-12(13)15-10/h5-8H,2-4H2,1H3/t6?,7?,8-/m1/s1.
What are the key properties of ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate?
ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 312.71 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 58405616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).