tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate

C16H22O4 — CID 149039355

IUPACtert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](CO)O2
InChIInChI=1S/C16H22O4/c1-16(2,3)20-15(18)9-11-4-7-14-12(8-11)5-6-13(10-17)19-14/h4,7-8,13,17H,5-6,9-10H2,1-3H3/t13-/m1/s1
InChIKeyQHGNTOYNFNWLNZ-CYBMUJFWSA-N
MW278.35 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate

tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate (PubChem CID 149039355) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
PubChem CID149039355
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nametert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](CO)O2
InChIInChI=1S/C16H22O4/c1-16(2,3)20-15(18)9-11-4-7-14-12(8-11)5-6-13(10-17)19-14/h4,7-8,13,17H,5-6,9-10H2,1-3H3/t13-/m1/s1
InChIKeyQHGNTOYNFNWLNZ-CYBMUJFWSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-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

(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 162119968
tert-butyl 2-[(2R)-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-6-yl]acetate
CID 148861190
tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157194590
ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate
CID 20627933
tert-butyl N-[2-(aminomethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 170916446
methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 159363969
tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060780
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate
CID 138524200
tert-butyl 2-(3H-inden-5-yl)acetate
CID 158672073
tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate
CID 140721674
ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 22888563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate (CID 149039355) is tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)CC[C@H](CO)O2.
What is the InChIKey of tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate?
The InChIKey is QHGNTOYNFNWLNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,3)20-15(18)9-11-4-7-14-12(8-11)5-6-13(10-17)19-14/h4,7-8,13,17H,5-6,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate?
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate has a molecular weight of 278.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate is sourced from PubChem (CID 149039355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).