tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C15H21N3O5 — CID 130246101

IUPACtert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCOc1nc2c(cc1[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-7-5-10-9-12(18(20)21)13(22-4)16-11(10)6-8-17/h9H,5-8H2,1-4H3
InChIKeyUKZHUYYXHCBWGU-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 130246101) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID130246101
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCOc1nc2c(cc1[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-7-5-10-9-12(18(20)21)13(22-4)16-11(10)6-8-17/h9H,5-8H2,1-4H3
InChIKeyUKZHUYYXHCBWGU-UHFFFAOYSA-N
XLogP2.33
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 130228970
2-methoxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 167476434
tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58495281
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate
CID 86680013
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
CID 143612148
tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177238631
tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
CID 71711052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 130246101) is tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is COc1nc2c(cc1[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is UKZHUYYXHCBWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-7-5-10-9-12(18(20)21)13(22-4)16-11(10)6-8-17/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 130246101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).