tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate

C21H38N2O4 — CID 57092361

IUPACtert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N[C@H]1[C@H](CC(CC)CC)NC(C)=O
InChIInChI=1S/C21H38N2O4/c1-8-14(9-2)11-16(22-13(4)24)19-15(18(25)10-3)12-17(23-19)20(26)27-21(5,6)7/h14-17,19,23H,8-12H2,1-7H3,(H,22,24)/t15-,16-,17?,19+/m0/s1
InChIKeyWGXOJRIOUYDCNK-SRDAIODESA-N
MW382.55 g/mol
LogP2.98
Rot. Bonds9

About tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate

tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate (PubChem CID 57092361) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate
PubChem CID57092361
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N[C@H]1[C@H](CC(CC)CC)NC(C)=O
InChIInChI=1S/C21H38N2O4/c1-8-14(9-2)11-16(22-13(4)24)19-15(18(25)10-3)12-17(23-19)20(26)27-21(5,6)7/h14-17,19,23H,8-12H2,1-7H3,(H,22,24)/t15-,16-,17?,19+/m0/s1
InChIKeyWGXOJRIOUYDCNK-SRDAIODESA-N
XLogP2.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 5329288
CID 5329288
CID 5329289
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CID 11844234
CID 11844234
CID 69953443
CID 69953443
CID 88029919
CID 88029919
CID 134945537
CID 134945537
CID 134945538
CID 134945538
CID 11178454
CID 11178454
CID 11224075
CID 11224075
CID 11226152
CID 11226152
CID 22839510
CID 22839510
CID 22845153
CID 22845153

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate (CID 57092361) is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate is CCC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N[C@H]1[C@H](CC(CC)CC)NC(C)=O.
What is the InChIKey of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate?
The InChIKey is WGXOJRIOUYDCNK-SRDAIODESA-N. The full InChI is InChI=1S/C21H38N2O4/c1-8-14(9-2)11-16(22-13(4)24)19-15(18(25)10-3)12-17(23-19)20(26)27-21(5,6)7/h14-17,19,23H,8-12H2,1-7H3,(H,22,24)/t15-,16-,17?,19+/m0/s1.
What are the key properties of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate?
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57092361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).