tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate

C17H22N2O3 — CID 153322492

IUPACtert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NC(=O)C3CC3)cc2C1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)19-9-12-6-7-14(8-13(12)10-19)18-15(20)11-4-5-11/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,20)
InChIKeyZSMBYTGRTQMGEA-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 153322492) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
PubChem CID153322492
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NC(=O)C3CC3)cc2C1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)19-9-12-6-7-14(8-13(12)10-19)18-15(20)11-4-5-11/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,20)
InChIKeyZSMBYTGRTQMGEA-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]cyclopropanecarboxamide
CID 110459839
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900941
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)cyclopentanecarboxamide
CID 110461340
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate (CID 153322492) is tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)C3CC3)cc2C1.
What is the InChIKey of tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZSMBYTGRTQMGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)19-9-12-6-7-14(8-13(12)10-19)18-15(20)11-4-5-11/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 153322492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).