(1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid

C20H25FN2O5 — CID 68538618

IUPAC(1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N2C[C@@H]3CC[C@@]2(C(=O)O)C3)C(C)C)c1F
InChIInChI=1S/C20H25FN2O5/c1-11(2)16(22-17(24)13-5-4-6-14(28-3)15(13)21)18(25)23-10-12-7-8-20(23,9-12)19(26)27/h4-6,11-12,16H,7-10H2,1-3H3,(H,22,24)(H,26,27)/t12-,16+,20+/m1/s1
InChIKeyQKIGXEHVZXHVEG-QROBEVECSA-N
MW392.43 g/mol
LogP2.05
Rot. Bonds6

About (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid

(1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 68538618) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID68538618
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Name(1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N2C[C@@H]3CC[C@@]2(C(=O)O)C3)C(C)C)c1F
InChIInChI=1S/C20H25FN2O5/c1-11(2)16(22-17(24)13-5-4-6-14(28-3)15(13)21)18(25)23-10-12-7-8-20(23,9-12)19(26)27/h4-6,11-12,16H,7-10H2,1-3H3,(H,22,24)(H,26,27)/t12-,16+,20+/m1/s1
InChIKeyQKIGXEHVZXHVEG-QROBEVECSA-N
XLogP2.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid (CID 68538618) is (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid is COc1cccc(C(=O)N[C@H](C(=O)N2C[C@@H]3CC[C@@]2(C(=O)O)C3)C(C)C)c1F.
What is the InChIKey of (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is QKIGXEHVZXHVEG-QROBEVECSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-11(2)16(22-17(24)13-5-4-6-14(28-3)15(13)21)18(25)23-10-12-7-8-20(23,9-12)19(26)27/h4-6,11-12,16H,7-10H2,1-3H3,(H,22,24)(H,26,27)/t12-,16+,20+/m1/s1.
What are the key properties of (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 68538618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).