3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid

C13H17FN2O5 — CID 63598150

IUPAC3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
SMILESCOc1cc(N(CCC(=O)O)C(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5/c1-8(2)15(5-4-13(17)18)10-7-12(21-3)9(14)6-11(10)16(19)20/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeySFSQIQCQCYZTOH-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.43
Rot. Bonds7

About 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid

3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid (PubChem CID 63598150) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
PubChem CID63598150
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
SMILESCOc1cc(N(CCC(=O)O)C(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5/c1-8(2)15(5-4-13(17)18)10-7-12(21-3)9(14)6-11(10)16(19)20/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeySFSQIQCQCYZTOH-UHFFFAOYSA-N
XLogP2.43
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
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

3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
CID 107260073
3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
CID 82318620
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid (CID 63598150) is 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid is COc1cc(N(CCC(=O)O)C(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid?
The InChIKey is SFSQIQCQCYZTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-8(2)15(5-4-13(17)18)10-7-12(21-3)9(14)6-11(10)16(19)20/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid?
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid has a molecular weight of 300.29 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 63598150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).