ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate

C17H20N6O5 — CID 92529419

IUPACethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N[C@H](C)/C(=N\O)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C17H20N6O5/c1-3-28-17(24)21-13-9-12(15(23(26)27)16(18)20-13)19-10(2)14(22-25)11-7-5-4-6-8-11/h4-10,25H,3H2,1-2H3,(H4,18,19,20,21,24)/b22-14+/t10-/m1/s1
InChIKeyQJICHFZOOUCRLU-CONVLBPTSA-N
MW388.38 g/mol
LogP2.82
Rot. Bonds7

About ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 92529419) has the molecular formula C17H20N6O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID92529419
Molecular FormulaC17H20N6O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Nameethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N[C@H](C)/C(=N\O)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C17H20N6O5/c1-3-28-17(24)21-13-9-12(15(23(26)27)16(18)20-13)19-10(2)14(22-25)11-7-5-4-6-8-11/h4-10,25H,3H2,1-2H3,(H4,18,19,20,21,24)/b22-14+/t10-/m1/s1
InChIKeyQJICHFZOOUCRLU-CONVLBPTSA-N
XLogP2.82
TPSA165.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate with MolForge

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Related Compounds

ethyl N-[6-amino-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 5270473
ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 10475160
ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
CID 58732603
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
CID 59312488
[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate
CID 67834606
[6-amino-5-nitro-4-[(1-oxo-1-phenylpropan-2-yl)amino]-2-pyridinyl] carbamate
CID 67834527
ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 59302656
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
CID 14530471
ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate
CID 5277394
[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid
CID 70358675
ethyl N-[2-amino-6-[(2-hydroxy-1,2-diphenylethyl)amino]-3-pyridinyl]carbamate
CID 110179116

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate (CID 92529419) is ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N[C@H](C)/C(=N\O)c2ccccc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is QJICHFZOOUCRLU-CONVLBPTSA-N. The full InChI is InChI=1S/C17H20N6O5/c1-3-28-17(24)21-13-9-12(15(23(26)27)16(18)20-13)19-10(2)14(22-25)11-7-5-4-6-8-11/h4-10,25H,3H2,1-2H3,(H4,18,19,20,21,24)/b22-14+/t10-/m1/s1.
What are the key properties of ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 388.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 92529419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).