1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid

C13H14F2N2O4 — CID 63749008

IUPAC1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-5-16(7-13)10-3-2-8(17(20)21)6-9(10)11(14)15/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)
InChIKeyYQSIHGIIDCECQU-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.83
Rot. Bonds4

About 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63749008) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63749008
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-5-16(7-13)10-3-2-8(17(20)21)6-9(10)11(14)15/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)
InChIKeyYQSIHGIIDCECQU-UHFFFAOYSA-N
XLogP2.83
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156505979
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
CID 55229458
1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
CID 63735308
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120529403
1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
CID 63749161
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512608
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63749008) is 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cc2C(F)F)C1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YQSIHGIIDCECQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-5-16(7-13)10-3-2-8(17(20)21)6-9(10)11(14)15/h2-3,6,11H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63749008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).