tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate

C15H21NO3 — CID 139987766

IUPACtert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1NCc2cc(CO)ccc21
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)7-13-12-5-4-10(9-17)6-11(12)8-16-13/h4-6,13,16-17H,7-9H2,1-3H3
InChIKeyKMLGEGQZNFAOAN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate

tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate (PubChem CID 139987766) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate
PubChem CID139987766
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1NCc2cc(CO)ccc21
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)7-13-12-5-4-10(9-17)6-11(12)8-16-13/h4-6,13,16-17H,7-9H2,1-3H3
InChIKeyKMLGEGQZNFAOAN-UHFFFAOYSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate 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

tert-butyl carbamate;5,6,7,8-tetrahydronaphthalen-2-ylmethanol
CID 143068293
6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 70073886
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
methyl 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
CID 58083014
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 116687870
methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 105474196
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 2-[4-(1-methylcyclopropyl)phenyl]acetate
CID 118560274
tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate
CID 12061606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate (CID 139987766) is tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate is CC(C)(C)OC(=O)CC1NCc2cc(CO)ccc21.
What is the InChIKey of tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate?
The InChIKey is KMLGEGQZNFAOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)7-13-12-5-4-10(9-17)6-11(12)8-16-13/h4-6,13,16-17H,7-9H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate?
tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate has a molecular weight of 263.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(hydroxymethyl)-2,3-dihydro-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 139987766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).