tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate

C16H21NO3 — CID 154559806

IUPACtert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO3/c1-5-14(18)11-6-7-12-9-17(10-13(12)8-11)15(19)20-16(2,3)4/h6-8H,5,9-10H2,1-4H3
InChIKeyVCHUQRMDQCXLNN-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 154559806) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID154559806
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO3/c1-5-14(18)11-6-7-12-9-17(10-13(12)8-11)15(19)20-16(2,3)4/h6-8H,5,9-10H2,1-4H3
InChIKeyVCHUQRMDQCXLNN-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-[3-(dimethylamino)prop-2-enoyl]-1,3-dihydroisoindole-2-carboxylate
CID 175476824
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate
CID 146286937
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59536542
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate (CID 154559806) is tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate is CCC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VCHUQRMDQCXLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-14(18)11-6-7-12-9-17(10-13(12)8-11)15(19)20-16(2,3)4/h6-8H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 154559806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).