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

C21H39N3O4 — CID 57272689

IUPACtert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1NC(C(=O)OC(C)(C)C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C21H39N3O4/c1-9-14(10-2)11-16(22-13(3)25)18-15(19(26)24(7)8)12-17(23-18)20(27)28-21(4,5)6/h14-18,23H,9-12H2,1-8H3,(H,22,25)/t15-,16+,17?,18-/m1/s1
InChIKeyBVBVYEZVZJDOIS-UJJTZGENSA-N
MW397.56 g/mol
LogP2.09
Rot. Bonds8

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

tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 57272689) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID57272689
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1NC(C(=O)OC(C)(C)C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C21H39N3O4/c1-9-14(10-2)11-16(22-13(3)25)18-15(19(26)24(7)8)12-17(23-18)20(27)28-21(4,5)6/h14-18,23H,9-12H2,1-8H3,(H,22,25)/t15-,16+,17?,18-/m1/s1
InChIKeyBVBVYEZVZJDOIS-UJJTZGENSA-N
XLogP2.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-propanoylpyrrolidine-2-carboxylic acid
CID 5329288
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 5329289
Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844234
1-fluorobutyl (2R,4R)-1-[2-(1-acetamidoethyl)pentyl]-4-propanoylpyrrolidine-2-carboxylate
CID 69953443
(2,2,2-trifluoroacetyl) (2R,4R,5R)-5-(acetamidomethyl)-4-propanoylpyrrolidine-2-carboxylate
CID 88029919
(2,2,2-trifluoroacetyl) (2R,4R,5R)-5-(acetamidomethyl)-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
CID 88030614
(2,2,2-trifluoroacetyl) (2R,4R,5R)-5-(acetamidomethyl)-4-(methylcarbamoyl)pyrrolidine-2-carboxylate
CID 88031332
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate
CID 134945538
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate
CID 134945539
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
CID 11178454
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate
CID 11224075
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate
CID 11226152

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate (CID 57272689) is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate is CCC(CC)C[C@H](NC(C)=O)[C@@H]1NC(C(=O)OC(C)(C)C)C[C@H]1C(=O)N(C)C.
What is the InChIKey of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is BVBVYEZVZJDOIS-UJJTZGENSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-9-14(10-2)11-16(22-13(3)25)18-15(19(26)24(7)8)12-17(23-18)20(27)28-21(4,5)6/h14-18,23H,9-12H2,1-8H3,(H,22,25)/t15-,16+,17?,18-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 2.09, 8 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-(dimethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57272689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).