ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate

C15H20N2O4 — CID 14810116

IUPACethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)CC1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-21-15(18)8-13-10-16(11-14(13)17(19)20)9-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyKALDRGXERHNCEN-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.72
Rot. Bonds6

About ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate

ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate (PubChem CID 14810116) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
PubChem CID14810116
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)CC1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-21-15(18)8-13-10-16(11-14(13)17(19)20)9-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyKALDRGXERHNCEN-UHFFFAOYSA-N
XLogP1.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(1-benzyl-4-nitropyrrolidin-3-yl) butanoate
CID 174495151
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90405960
(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
CID 102577776
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate?
The IUPAC name of ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate (CID 14810116) is ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate is CCOC(=O)CC1CN(Cc2ccccc2)CC1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate?
The InChIKey is KALDRGXERHNCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-21-15(18)8-13-10-16(11-14(13)17(19)20)9-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3.
What are the key properties of ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate?
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate has a molecular weight of 292.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate is sourced from PubChem (CID 14810116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).