tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate

C19H29N3O3 — CID 89275874

IUPACtert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate
SMILESC=CC1(C(NC(=O)OC(C)(C)C)C(=O)N2CC(C)CC2C#N)CCC1
InChIInChI=1S/C19H29N3O3/c1-6-19(8-7-9-19)15(21-17(24)25-18(3,4)5)16(23)22-12-13(2)10-14(22)11-20/h6,13-15H,1,7-10,12H2,2-5H3,(H,21,24)
InChIKeyIQZCUROAVWNPRJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate

tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate (PubChem CID 89275874) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate
PubChem CID89275874
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate
SMILESC=CC1(C(NC(=O)OC(C)(C)C)C(=O)N2CC(C)CC2C#N)CCC1
InChIInChI=1S/C19H29N3O3/c1-6-19(8-7-9-19)15(21-17(24)25-18(3,4)5)16(23)22-12-13(2)10-14(22)11-20/h6,13-15H,1,7-10,12H2,2-5H3,(H,21,24)
InChIKeyIQZCUROAVWNPRJ-UHFFFAOYSA-N
XLogP3.00
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate
CID 11257421
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039
tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate
CID 71567103
tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 66756849
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70229204
tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70647042
tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 90647067
tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-1-oxo-3-[6-oxo-5-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
CID 70322659
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[3-(2-cyano-4-methylpyrrolidin-1-yl)-1-[(4S)-5-(3-cyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate
CID 70321111
(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile
CID 158172774
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate (CID 89275874) is tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate is C=CC1(C(NC(=O)OC(C)(C)C)C(=O)N2CC(C)CC2C#N)CCC1.
What is the InChIKey of tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate?
The InChIKey is IQZCUROAVWNPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-6-19(8-7-9-19)15(21-17(24)25-18(3,4)5)16(23)22-12-13(2)10-14(22)11-20/h6,13-15H,1,7-10,12H2,2-5H3,(H,21,24).
What are the key properties of tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 89275874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).