methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate

C15H20N2O4 — CID 70954936

IUPACmethyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
SMILESCC[C@H]1CCCN1Cc1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C15H20N2O4/c1-3-12-5-4-8-16(12)10-11-6-7-14(17(19)20)13(9-11)15(18)21-2/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m0/s1
InChIKeyOZDFYHYWOQSSNC-LBPRGKRZSA-N
MW292.34 g/mol
LogP2.76
Rot. Bonds5

About methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate

methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate (PubChem CID 70954936) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
PubChem CID70954936
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
SMILESCC[C@H]1CCCN1Cc1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C15H20N2O4/c1-3-12-5-4-8-16(12)10-11-6-7-14(17(19)20)13(9-11)15(18)21-2/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m0/s1
InChIKeyOZDFYHYWOQSSNC-LBPRGKRZSA-N
XLogP2.76
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.76
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

4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate
CID 67527895
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
CID 70846008
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate (CID 70954936) is methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate is CC[C@H]1CCCN1Cc1ccc([N+](=O)[O-])c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate?
The InChIKey is OZDFYHYWOQSSNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-12-5-4-8-16(12)10-11-6-7-14(17(19)20)13(9-11)15(18)21-2/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate?
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate has a molecular weight of 292.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate is sourced from PubChem (CID 70954936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).