tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

C29H44ClN3O5 — CID 68847592

About tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 68847592) has the molecular formula C29H44ClN3O5 and a molecular weight of 550.14 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 68847592
• Molecular Formula: C29H44ClN3O5
• Molecular Weight: 550.14 g/mol
• Exact Mass: 549.30
• IUPAC Name: tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: CC(NC(=O)CC1CCN(C(=O)OC(C)(C)C)C1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C29H44ClN3O5/c1-19(20(2)31-24(34)16-21-12-14-32(17-21)26(36)38-27(3,4)5)25(35)33-15-13-29(37,28(6,7)18-33)22-8-10-23(30)11-9-22/h8-11,19-21,37H,12-18H2,1-7H3,(H,31,34)/t19-,20?,21?,29+/m1/s1
• InChIKey: QYAGCLMQNZYLBQ-NAUBXILXSA-N
• XLogP: 4.57
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.14
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 68847592) is tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(NC(=O)CC1CCN(C(=O)OC(C)(C)C)C1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is QYAGCLMQNZYLBQ-NAUBXILXSA-N. The full InChI is InChI=1S/C29H44ClN3O5/c1-19(20(2)31-24(34)16-21-12-14-32(17-21)26(36)38-27(3,4)5)25(35)33-15-13-29(37,28(6,7)18-33)22-8-10-23(30)11-9-22/h8-11,19-21,37H,12-18H2,1-7H3,(H,31,34)/t19-,20?,21?,29+/m1/s1.

What are the key properties of tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 550.14 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68847592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).