ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate

C22H25ClN4O4 — CID 88972415

IUPACethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C22H25ClN4O4/c1-2-31-22(28)18-12-24-21(23)20(27(29)30)19(18)25-15-10-16-8-9-17(11-15)26(16)13-14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11,13H2,1H3,(H,24,25)/t15?,16-,17+
InChIKeyNDIIAKYUCLIEJD-ALOPSCKCSA-N
MW444.92 g/mol
LogP4.43
Rot. Bonds7

About ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate

ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate (PubChem CID 88972415) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate
PubChem CID88972415
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Nameethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C22H25ClN4O4/c1-2-31-22(28)18-12-24-21(23)20(27(29)30)19(18)25-15-10-16-8-9-17(11-15)26(16)13-14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11,13H2,1H3,(H,24,25)/t15?,16-,17+
InChIKeyNDIIAKYUCLIEJD-ALOPSCKCSA-N
XLogP4.43
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate (CID 88972415) is ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate?
The InChIKey is NDIIAKYUCLIEJD-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-2-31-22(28)18-12-24-21(23)20(27(29)30)19(18)25-15-10-16-8-9-17(11-15)26(16)13-14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11,13H2,1H3,(H,24,25)/t15?,16-,17+.
What are the key properties of ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate?
ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 88972415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).