tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate

C15H24N2O3 — CID 174773944

IUPACtert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)n1cccc1)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-14(2,3)11(12(18)17-9-7-8-10-17)16-13(19)20-15(4,5)6/h7-11H,1-6H3,(H,16,19)/t11-/m1/s1
InChIKeyAGHYSXXDNMQISM-LLVKDONJSA-N
MW280.37 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate

tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate (PubChem CID 174773944) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
PubChem CID174773944
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)n1cccc1)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-14(2,3)11(12(18)17-9-7-8-10-17)16-13(19)20-15(4,5)6/h7-11H,1-6H3,(H,16,19)/t11-/m1/s1
InChIKeyAGHYSXXDNMQISM-LLVKDONJSA-N
XLogP3.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
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tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
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tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
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tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2S)-1-[carbamoyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 87212977
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
tert-butyl N-[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70254788
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate (CID 174773944) is tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)n1cccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate?
The InChIKey is AGHYSXXDNMQISM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-14(2,3)11(12(18)17-9-7-8-10-17)16-13(19)20-15(4,5)6/h7-11H,1-6H3,(H,16,19)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate has a molecular weight of 280.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate is sourced from PubChem (CID 174773944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).