ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

C24H38N4O4 — CID 140858953

About ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 140858953) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 140858953
• Molecular Formula: C24H38N4O4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.29
• IUPAC Name: ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2cccnc2N(C)C)N1C(=O)[C@@H]1CCCCO1
• InChI: InChI=1S/C24H38N4O4/c1-7-31-23(30)20-17(24(2,3)4)18(25)19(15-11-10-13-26-21(15)27(5)6)28(20)22(29)16-12-8-9-14-32-16/h10-11,13,16-20H,7-9,12,14,25H2,1-6H3/t16-,17-,18-,19-,20-/m0/s1
• InChIKey: FIJHSVBUBNFFHR-HVTWWXFQSA-N
• XLogP: 2.52
• TPSA: 97.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (CID 140858953) is ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2cccnc2N(C)C)N1C(=O)[C@@H]1CCCCO1.

What is the InChIKey of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is FIJHSVBUBNFFHR-HVTWWXFQSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-7-31-23(30)20-17(24(2,3)4)18(25)19(15-11-10-13-26-21(15)27(5)6)28(20)22(29)16-12-8-9-14-32-16/h10-11,13,16-20H,7-9,12,14,25H2,1-6H3/t16-,17-,18-,19-,20-/m0/s1.

What are the key properties of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140858953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).