tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C18H23NO3 — CID 165051742

IUPACtert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-12(20)5-6-13-7-9-15-14(11-13)8-10-16(15)19-17(21)22-18(2,3)4/h5-7,9,11,16H,8,10H2,1-4H3,(H,19,21)/b6-5+
InChIKeyKADOYUQQGLILMI-AATRIKPKSA-N
MW301.39 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165051742) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID165051742
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-12(20)5-6-13-7-9-15-14(11-13)8-10-16(15)19-17(21)22-18(2,3)4/h5-7,9,11,16H,8,10H2,1-4H3,(H,19,21)/b6-5+
InChIKeyKADOYUQQGLILMI-AATRIKPKSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68925513
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
tert-butyl N-[(1R)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139330971
tert-butyl N-[1-[(2-methylpropan-2-yl)oxyamino]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103867686
tert-butyl N-[2-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]cyclopropyl]carbamate
CID 107682742
tert-butyl N-[(1R)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139331126
tert-butyl N-[1-(3-methylbut-2-enylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103522702
tert-butyl N-[(1R)-7-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 125470418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165051742) is tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is KADOYUQQGLILMI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12(20)5-6-13-7-9-15-14(11-13)8-10-16(15)19-17(21)22-18(2,3)4/h5-7,9,11,16H,8,10H2,1-4H3,(H,19,21)/b6-5+.
What are the key properties of tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165051742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).