(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

About (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68960306) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID	68960306
Molecular Formula	C24H28FN3O4
Molecular Weight	441.50 g/mol
Exact Mass	441.21
IUPAC Name	(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILES	CC(C)(C)OC(=O)N(c1ccc(/C=C/C(=O)O)cn1)[C@@H]1CCN(Cc2cccc(F)c2)C1
InChI	InChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)28(21-9-7-17(14-26-21)8-10-22(29)30)20-11-12-27(16-20)15-18-5-4-6-19(25)13-18/h4-10,13-14,20H,11-12,15-16H2,1-3H3,(H,29,30)/b10-8+/t20-/m1/s1
InChIKey	PVQDGQZIWQPJQD-CSNYQSHPSA-N
XLogP	4.33
TPSA	82.97 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68960306) is (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is CC(C)(C)OC(=O)N(c1ccc(/C=C/C(=O)O)cn1)[C@@H]1CCN(Cc2cccc(F)c2)C1.

What is the InChIKey of (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The InChIKey is PVQDGQZIWQPJQD-CSNYQSHPSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)28(21-9-7-17(14-26-21)8-10-22(29)30)20-11-12-27(16-20)15-18-5-4-6-19(25)13-18/h4-10,13-14,20H,11-12,15-16H2,1-3H3,(H,29,30)/b10-8+/t20-/m1/s1.

What are the key properties of (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 441.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68960306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).