tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate

C17H26N2O4 — CID 174916758

IUPACtert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(CO)CNc1cccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-9-12-6-5-7-15(14(12)10-19)18-8-13(11-20)22-4/h5-7,13,18,20H,8-11H2,1-4H3
InChIKeyKCFQNPHDPBHDHF-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.36
Rot. Bonds5

About tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 174916758) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID174916758
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(CO)CNc1cccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-9-12-6-5-7-15(14(12)10-19)18-8-13(11-20)22-4/h5-7,13,18,20H,8-11H2,1-4H3
InChIKeyKCFQNPHDPBHDHF-UHFFFAOYSA-N
XLogP2.36
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
CID 142592186
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255117
tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 154766005
tert-butyl 4-(3,4-dihydro-2H-pyran-6-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 126834665
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 142592206
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate (CID 174916758) is tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate is COC(CO)CNc1cccc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is KCFQNPHDPBHDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-9-12-6-5-7-15(14(12)10-19)18-8-13(11-20)22-4/h5-7,13,18,20H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 174916758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).