[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C18H22N2O7 — CID 8940151

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O7/c1-12(17(21)19-6-4-2-3-5-7-19)27-18(22)13-10-15-16(26-9-8-25-15)11-14(13)20(23)24/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyDOTJVPIQSQTZGN-LBPRGKRZSA-N
MW378.38 g/mol
LogP2.31
Rot. Bonds4

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8940151) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8940151
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O7/c1-12(17(21)19-6-4-2-3-5-7-19)27-18(22)13-10-15-16(26-9-8-25-15)11-14(13)20(23)24/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyDOTJVPIQSQTZGN-LBPRGKRZSA-N
XLogP2.31
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.31
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'}

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Related Compounds

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625952
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 43028973
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765022
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
CID 18080334
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 42932154

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8940151) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is C[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)N1CCCCCC1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is DOTJVPIQSQTZGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-12(17(21)19-6-4-2-3-5-7-19)27-18(22)13-10-15-16(26-9-8-25-15)11-14(13)20(23)24/h10-12H,2-9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8940151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).