(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H20N2O7 — CID 2079488

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H20N2O7/c24-19-8-15(10-22(19)9-14-4-2-1-3-5-14)21(25)29-12-17-7-18(23(26)27)6-16-11-28-13-30-20(16)17/h1-7,15H,8-13H2/t15-/m0/s1
InChIKeySUHXJTJQSAQUQR-HNNXBMFYSA-N
MW412.40 g/mol
LogP2.55
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 2079488) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID2079488
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H20N2O7/c24-19-8-15(10-22(19)9-14-4-2-1-3-5-14)21(25)29-12-17-7-18(23(26)27)6-16-11-28-13-30-20(16)17/h1-7,15H,8-13H2/t15-/m0/s1
InChIKeySUHXJTJQSAQUQR-HNNXBMFYSA-N
XLogP2.55
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.55
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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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
CID 9478017
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55475183
1-benzyl-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17478737
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 42898560
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46693875
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2117412
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate
CID 4213722

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 2079488) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SUHXJTJQSAQUQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O7/c24-19-8-15(10-22(19)9-14-4-2-1-3-5-14)21(25)29-12-17-7-18(23(26)27)6-16-11-28-13-30-20(16)17/h1-7,15H,8-13H2/t15-/m0/s1.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2079488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).