tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate

C21H23NO3 — CID 91117529

IUPACtert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(24)18-11-7-6-10-17(18)19(23)22-16-12-14-8-4-5-9-15(14)13-16/h4-11,16H,12-13H2,1-3H3,(H,22,23)
InChIKeyDKYGBOXHKRWKSO-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate

tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate (PubChem CID 91117529) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate
PubChem CID91117529
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(24)18-11-7-6-10-17(18)19(23)22-16-12-14-8-4-5-9-15(14)13-16/h4-11,16H,12-13H2,1-3H3,(H,22,23)
InChIKeyDKYGBOXHKRWKSO-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 71111006
CID 71111006
2-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methylpropanamide
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tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
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tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
2-bromo-N-(2,3-dihydro-1H-inden-2-yl)-5-methylbenzamide
CID 104693584
tert-butyl N-[4-(2,3-dihydro-1H-inden-2-ylamino)cyclohexyl]carbamate;ethane
CID 91059787
tert-butyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclopentyl]carbamate
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CID 107248356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate?
The IUPAC name of tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate (CID 91117529) is tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate.
What is the SMILES notation for tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate?
The canonical SMILES for tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate is CC(C)(C)OC(=O)c1ccccc1C(=O)NC1Cc2ccccc2C1.
What is the InChIKey of tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate?
The InChIKey is DKYGBOXHKRWKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2,3)25-20(24)18-11-7-6-10-17(18)19(23)22-16-12-14-8-4-5-9-15(14)13-16/h4-11,16H,12-13H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate?
tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate has a molecular weight of 337.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 91117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).