sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate

C24H26FN2NaO3 — CID 139984148

About sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate

sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate (PubChem CID 139984148) has the molecular formula C24H26FN2NaO3 and a molecular weight of 432.47 g/mol. Its IUPAC name is sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate
• PubChem CID: 139984148
• Molecular Formula: C24H26FN2NaO3
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.18
• IUPAC Name: sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate
• SMILES: O=C(C=C1CCC(C(=O)[O-])CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.[Na+]
• InChI: InChI=1S/C24H27FN2O3.Na/c25-21-8-7-19-11-17(3-6-20(19)13-21)14-27-10-9-22(15-27)26-23(28)12-16-1-4-18(5-2-16)24(29)30;/h3,6-8,11-13,18,22H,1-2,4-5,9-10,14-15H2,(H,26,28)(H,29,30);/q;+1/p-1/b16-12-;/t18?,22-;/m1./s1
• InChIKey: OTTDFTKGAIJTAO-NGZQIROKSA-M
• XLogP: -0.46
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate?

The IUPAC name of sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate (CID 139984148) is sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate.

What is the SMILES notation for sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate?

The canonical SMILES for sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate is O=C(C=C1CCC(C(=O)[O-])CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.[Na+].

What is the InChIKey of sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate?

The InChIKey is OTTDFTKGAIJTAO-NGZQIROKSA-M. The full InChI is InChI=1S/C24H27FN2O3.Na/c25-21-8-7-19-11-17(3-6-20(19)13-21)14-27-10-9-22(15-27)26-23(28)12-16-1-4-18(5-2-16)24(29)30;/h3,6-8,11-13,18,22H,1-2,4-5,9-10,14-15H2,(H,26,28)(H,29,30);/q;+1/p-1/b16-12-;/t18?,22-;/m1./s1.

What are the key properties of sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate?

sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate has a molecular weight of 432.47 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]cyclohexane-1-carboxylate is sourced from PubChem (CID 139984148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).