tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate

C19H31N3O5 — CID 70261060

IUPACtert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
SMILESC/C=C(\C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C19H31N3O5/c1-6-12(2)15(23)10-9-13(21-18(26)27-19(3,4)5)17(25)22-11-7-8-14(22)16(20)24/h6,13-14H,7-11H2,1-5H3,(H2,20,24)(H,21,26)/b12-6+/t13-,14?/m0/s1
InChIKeyHCWDAMANTDFBRJ-IOYOSXTHSA-N
MW381.47 g/mol
LogP1.67
Rot. Bonds7

About tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate

tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate (PubChem CID 70261060) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
PubChem CID70261060
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Nametert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
SMILESC/C=C(\C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C19H31N3O5/c1-6-12(2)15(23)10-9-13(21-18(26)27-19(3,4)5)17(25)22-11-7-8-14(22)16(20)24/h6,13-14H,7-11H2,1-5H3,(H2,20,24)(H,21,26)/b12-6+/t13-,14?/m0/s1
InChIKeyHCWDAMANTDFBRJ-IOYOSXTHSA-N
XLogP1.67
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 89084433
tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate
CID 123748829
tert-butyl N-[(2R)-1-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7216765
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
CID 143402677
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate (CID 70261060) is tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate is C/C=C(\C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O.
What is the InChIKey of tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
The InChIKey is HCWDAMANTDFBRJ-IOYOSXTHSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-6-12(2)15(23)10-9-13(21-18(26)27-19(3,4)5)17(25)22-11-7-8-14(22)16(20)24/h6,13-14H,7-11H2,1-5H3,(H2,20,24)(H,21,26)/b12-6+/t13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate is sourced from PubChem (CID 70261060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).