benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid

C40H44F2N4O9 — CID 157058079

About benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid

benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid (PubChem CID 157058079) has the molecular formula C40H44F2N4O9 and a molecular weight of 762.81 g/mol. Its IUPAC name is benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid
• PubChem CID: 157058079
• Molecular Formula: C40H44F2N4O9
• Molecular Weight: 762.81 g/mol
• Exact Mass: 762.31
• IUPAC Name: benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid
• SMILES: COc1ccc(F)c(C(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)c1.COc1ccc(F)c(C(=O)O)c1.O=C(N[C@@H]1CCNC1)OCc1ccccc1
• InChI: InChI=1S/C20H21FN2O4.C12H16N2O2.C8H7FO3/c1-26-16-7-8-18(21)17(11-16)19(24)23-10-9-15(12-23)22-20(25)27-13-14-5-3-2-4-6-14;15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10;1-12-5-2-3-7(9)6(4-5)8(10)11/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25);1-5,11,13H,6-9H2,(H,14,15);2-4H,1H3,(H,10,11)/t15-;11-;/m11./s1
• InChIKey: AAZMLJFYGVEPFQ-ROLFGXHLSA-N
• XLogP: 5.78
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid?

The IUPAC name of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid (CID 157058079) is benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid.

What is the SMILES notation for benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid?

The canonical SMILES for benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid is COc1ccc(F)c(C(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)c1.COc1ccc(F)c(C(=O)O)c1.O=C(N[C@@H]1CCNC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid?

The InChIKey is AAZMLJFYGVEPFQ-ROLFGXHLSA-N. The full InChI is InChI=1S/C20H21FN2O4.C12H16N2O2.C8H7FO3/c1-26-16-7-8-18(21)17(11-16)19(24)23-10-9-15(12-23)22-20(25)27-13-14-5-3-2-4-6-14;15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10;1-12-5-2-3-7(9)6(4-5)8(10)11/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25);1-5,11,13H,6-9H2,(H,14,15);2-4H,1H3,(H,10,11)/t15-;11-;/m11./s1.

What are the key properties of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid?

benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid has a molecular weight of 762.81 g/mol, XLogP of 5.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate;benzyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 157058079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).