(1-benzyl-4-nitropyrrolidin-3-yl) butanoate

C15H20N2O4 — CID 174495151

IUPAC(1-benzyl-4-nitropyrrolidin-3-yl) butanoate
SMILESCCCC(=O)OC1CN(Cc2ccccc2)CC1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-6-15(18)21-14-11-16(10-13(14)17(19)20)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3
InChIKeyXUXAWHJFUXJMOJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.86
Rot. Bonds6

About (1-benzyl-4-nitropyrrolidin-3-yl) butanoate

(1-benzyl-4-nitropyrrolidin-3-yl) butanoate (PubChem CID 174495151) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1-benzyl-4-nitropyrrolidin-3-yl) butanoate.

Molecular Properties

Compound Name(1-benzyl-4-nitropyrrolidin-3-yl) butanoate
PubChem CID174495151
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(1-benzyl-4-nitropyrrolidin-3-yl) butanoate
SMILESCCCC(=O)OC1CN(Cc2ccccc2)CC1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-6-15(18)21-14-11-16(10-13(14)17(19)20)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3
InChIKeyXUXAWHJFUXJMOJ-UHFFFAOYSA-N
XLogP1.86
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.86
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

ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
[(3S)-1-benzylpiperidin-3-yl] butanoate
CID 132566601
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
(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
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
CID 140794849

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-nitropyrrolidin-3-yl) butanoate?
The IUPAC name of (1-benzyl-4-nitropyrrolidin-3-yl) butanoate (CID 174495151) is (1-benzyl-4-nitropyrrolidin-3-yl) butanoate.
What is the SMILES notation for (1-benzyl-4-nitropyrrolidin-3-yl) butanoate?
The canonical SMILES for (1-benzyl-4-nitropyrrolidin-3-yl) butanoate is CCCC(=O)OC1CN(Cc2ccccc2)CC1[N+](=O)[O-].
What is the InChIKey of (1-benzyl-4-nitropyrrolidin-3-yl) butanoate?
The InChIKey is XUXAWHJFUXJMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-6-15(18)21-14-11-16(10-13(14)17(19)20)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3.
What are the key properties of (1-benzyl-4-nitropyrrolidin-3-yl) butanoate?
(1-benzyl-4-nitropyrrolidin-3-yl) butanoate has a molecular weight of 292.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-nitropyrrolidin-3-yl) butanoate is sourced from PubChem (CID 174495151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).