(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C19H18N2O7S — CID 2122720

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H18N2O7S/c22-18(16-4-2-6-29-16)20-5-1-3-15(20)19(23)27-10-13-8-14(21(24)25)7-12-9-26-11-28-17(12)13/h2,4,6-8,15H,1,3,5,9-11H2/t15-/m1/s1
InChIKeyBDOGOOHUUNZKQI-OAHLLOKOSA-N
MW418.43 g/mol
LogP2.87
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2122720) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2122720
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H18N2O7S/c22-18(16-4-2-6-29-16)20-5-1-3-15(20)19(23)27-10-13-8-14(21(24)25)7-12-9-26-11-28-17(12)13/h2,4,6-8,15H,1,3,5,9-11H2/t15-/m1/s1
InChIKeyBDOGOOHUUNZKQI-OAHLLOKOSA-N
XLogP2.87
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2412523
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
CID 9478017
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23880961
(2-morpholin-4-yl-2-oxoethyl) 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55315660
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065873
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2122720) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BDOGOOHUUNZKQI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O7S/c22-18(16-4-2-6-29-16)20-5-1-3-15(20)19(23)27-10-13-8-14(21(24)25)7-12-9-26-11-28-17(12)13/h2,4,6-8,15H,1,3,5,9-11H2/t15-/m1/s1.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2122720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).