tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

C23H32N2O7 — CID 11080820

About tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 11080820) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 11080820
• Molecular Formula: C23H32N2O7
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.22
• IUPAC Name: tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)C[C@]2(C)CC(=O)OC)c1C
• InChI: InChI=1S/C23H32N2O7/c1-13-14(8-9-18(27)30-6)20(21(29)32-22(2,3)4)24-15(13)10-16-23(5,11-17(26)25-16)12-19(28)31-7/h10,24H,8-9,11-12H2,1-7H3,(H,25,26)/b16-10-/t23-/m1/s1
• InChIKey: BTTLSZPAXCCTKJ-VXBLWCAWSA-N
• XLogP: 2.81
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 11080820) is tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)C[C@]2(C)CC(=O)OC)c1C.

What is the InChIKey of tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is BTTLSZPAXCCTKJ-VXBLWCAWSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-13-14(8-9-18(27)30-6)20(21(29)32-22(2,3)4)24-15(13)10-16-23(5,11-17(26)25-16)12-19(28)31-7/h10,24H,8-9,11-12H2,1-7H3,(H,25,26)/b16-10-/t23-/m1/s1.

What are the key properties of tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?

tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11080820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).