(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine

C14H20N2O4 — CID 90405960

IUPAC(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
SMILESCOC(OC)[C@H]1CN(Cc2ccccc2)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-19-14(20-2)12-9-15(10-13(12)16(17)18)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyZLDQPHQBJSXYNN-STQMWFEESA-N
MW280.32 g/mol
LogP1.38
Rot. Bonds6

About (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine

(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine (PubChem CID 90405960) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
PubChem CID90405960
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
SMILESCOC(OC)[C@H]1CN(Cc2ccccc2)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-19-14(20-2)12-9-15(10-13(12)16(17)18)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyZLDQPHQBJSXYNN-STQMWFEESA-N
XLogP1.38
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
CID 134162697
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
(1-benzyl-4-nitropyrrolidin-3-yl) butanoate
CID 174495151
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine?
The IUPAC name of (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine (CID 90405960) is (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine.
What is the SMILES notation for (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine?
The canonical SMILES for (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine is COC(OC)[C@H]1CN(Cc2ccccc2)C[C@@H]1[N+](=O)[O-].
What is the InChIKey of (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine?
The InChIKey is ZLDQPHQBJSXYNN-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-14(20-2)12-9-15(10-13(12)16(17)18)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine?
(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine has a molecular weight of 280.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine is sourced from PubChem (CID 90405960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).