methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate

C20H20N2O6 — CID 43046534

IUPACmethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O6/c1-26-20(23)15-12-14(22(24)25)5-6-17(15)21-8-2-3-16(21)13-4-7-18-19(11-13)28-10-9-27-18/h4-7,11-12,16H,2-3,8-10H2,1H3
InChIKeyJDUZSUNLMRHMPW-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate

methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate (PubChem CID 43046534) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate
PubChem CID43046534
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namemethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O6/c1-26-20(23)15-12-14(22(24)25)5-6-17(15)21-8-2-3-16(21)13-4-7-18-19(11-13)28-10-9-27-18/h4-7,11-12,16H,2-3,8-10H2,1H3
InChIKeyJDUZSUNLMRHMPW-UHFFFAOYSA-N
XLogP3.49
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.49
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

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
CID 9338660
methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 94023511
methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 129375126
4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 51874624
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 60605801
N-(2-chloro-4-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445369
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 9215152
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122047555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate (CID 43046534) is methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate?
The InChIKey is JDUZSUNLMRHMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-20(23)15-12-14(22(24)25)5-6-17(15)21-8-2-3-16(21)13-4-7-18-19(11-13)28-10-9-27-18/h4-7,11-12,16H,2-3,8-10H2,1H3.
What are the key properties of methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate?
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate has a molecular weight of 384.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 43046534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).