tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate

C21H36N4O3 — CID 56997273

IUPACtert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C21H36N4O3/c1-7-14(8-2)11-16(24-13(3)26)18-15(19-22-9-10-23-19)12-17(25-18)20(27)28-21(4,5)6/h9-10,14-18,25H,7-8,11-12H2,1-6H3,(H,22,23)(H,24,26)/t15-,16+,17-,18-/m1/s1
InChIKeyYHVOIKFBTQXDLG-XMTFNYHQSA-N
MW392.54 g/mol
LogP2.90
Rot. Bonds8

About tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 56997273) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate
PubChem CID56997273
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C21H36N4O3/c1-7-14(8-2)11-16(24-13(3)26)18-15(19-22-9-10-23-19)12-17(25-18)20(27)28-21(4,5)6/h9-10,14-18,25H,7-8,11-12H2,1-6H3,(H,22,23)(H,24,26)/t15-,16+,17-,18-/m1/s1
InChIKeyYHVOIKFBTQXDLG-XMTFNYHQSA-N
XLogP2.90
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate (CID 56997273) is tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate is CCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)C[C@H]1c1ncc[nH]1.
What is the InChIKey of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is YHVOIKFBTQXDLG-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-7-14(8-2)11-16(24-13(3)26)18-15(19-22-9-10-23-19)12-17(25-18)20(27)28-21(4,5)6/h9-10,14-18,25H,7-8,11-12H2,1-6H3,(H,22,23)(H,24,26)/t15-,16+,17-,18-/m1/s1.
What are the key properties of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 56997273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).