3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid

C13H16N2O5 — CID 63140525

IUPAC3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCNC1
InChIInChI=1S/C13H16N2O5/c1-20-11-3-2-10(15(18)19)6-9(11)7-13(12(16)17)4-5-14-8-13/h2-3,6,14H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyJRTLAEAYXHLQIU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.21
Rot. Bonds5

About 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid

3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63140525) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID63140525
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCNC1
InChIInChI=1S/C13H16N2O5/c1-20-11-3-2-10(15(18)19)6-9(11)7-13(12(16)17)4-5-14-8-13/h2-3,6,14H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyJRTLAEAYXHLQIU-UHFFFAOYSA-N
XLogP1.21
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 63129673
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid
CID 83174589
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127
[3-[(2-methoxy-5-nitrophenyl)methyl]oxolan-3-yl]methanamine
CID 65393020
3-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 104792796
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913258
3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine
CID 145385435

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 63140525) is 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCNC1.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JRTLAEAYXHLQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-11-3-2-10(15(18)19)6-9(11)7-13(12(16)17)4-5-14-8-13/h2-3,6,14H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid?
3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63140525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).