tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate

C21H37N3O4 — CID 162700243

IUPACtert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H37N3O4/c1-9-10-12-21(22-15(2)25,17(26)23-19(3,4)5)16-11-13-24(14-16)18(27)28-20(6,7)8/h9,16H,1,10-14H2,2-8H3,(H,22,25)(H,23,26)
InChIKeyGSRBSKQAZNJEMA-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 162700243) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID162700243
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nametert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H37N3O4/c1-9-10-12-21(22-15(2)25,17(26)23-19(3,4)5)16-11-13-24(14-16)18(27)28-20(6,7)8/h9,16H,1,10-14H2,2-8H3,(H,22,25)(H,23,26)
InChIKeyGSRBSKQAZNJEMA-UHFFFAOYSA-N
XLogP3.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate
CID 22863452
tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 23655842
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 24805633
tert-butyl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 58263255
methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate
CID 58813112
methyl (2R)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate
CID 58813113
tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 59288089
tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten
CID 59340415
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59661302
tert-butyl N-[(2S)-1-[(2S)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-id-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tungsten
CID 59773814
tert-butyl (2S)-2-[[(2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-4-ide-1-carboxylate;tungsten
CID 59847781
tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate
CID 66828758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate (CID 162700243) is tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate is C=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is GSRBSKQAZNJEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-9-10-12-21(22-15(2)25,17(26)23-19(3,4)5)16-11-13-24(14-16)18(27)28-20(6,7)8/h9,16H,1,10-14H2,2-8H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162700243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).