1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13FN2O4 — CID 112648136

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O4/c13-9-4-8(5-10(6-9)15(18)19)7-14-3-1-2-11(14)12(16)17/h4-6,11H,1-3,7H2,(H,16,17)
InChIKeyOUHQOPSCWVCJAL-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.78
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 112648136) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID112648136
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O4/c13-9-4-8(5-10(6-9)15(18)19)7-14-3-1-2-11(14)12(16)17/h4-6,11H,1-3,7H2,(H,16,17)
InChIKeyOUHQOPSCWVCJAL-UHFFFAOYSA-N
XLogP1.78
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440023
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 115980968
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 112648136) is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OUHQOPSCWVCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-9-4-8(5-10(6-9)15(18)19)7-14-3-1-2-11(14)12(16)17/h4-6,11H,1-3,7H2,(H,16,17).
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 268.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112648136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).