tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate

C22H24N2O3 — CID 175998709

IUPACtert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCOc2c(-c3ccc(C#N)cc3)cccc21
InChIInChI=1S/C22H24N2O3/c1-22(2,3)27-21(25)24-14-17-11-12-26-20-18(5-4-6-19(17)20)16-9-7-15(13-23)8-10-16/h4-10,17H,11-12,14H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyMXFXAPXCJKJXEI-KRWDZBQOSA-N
MW364.45 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate

tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate (PubChem CID 175998709) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
PubChem CID175998709
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nametert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCOc2c(-c3ccc(C#N)cc3)cccc21
InChIInChI=1S/C22H24N2O3/c1-22(2,3)27-21(25)24-14-17-11-12-26-20-18(5-4-6-19(17)20)16-9-7-15(13-23)8-10-16/h4-10,17H,11-12,14H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyMXFXAPXCJKJXEI-KRWDZBQOSA-N
XLogP4.62
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(4R)-8-pyridazin-4-yl-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 165409299
4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile
CID 171496483
tert-butyl N-[[(4R)-7-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 118597927
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 171496789
N-methyl-1-[(4R)-8-pyridazin-4-yl-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 165409301
tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate
CID 167169302
tert-butyl N-[[2-[(4-cyanophenyl)methylamino]cyclopentyl]methyl]carbamate
CID 113242252
tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 15895279
[(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid
CID 174232188
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate (CID 175998709) is tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCOc2c(-c3ccc(C#N)cc3)cccc21.
What is the InChIKey of tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate?
The InChIKey is MXFXAPXCJKJXEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2,3)27-21(25)24-14-17-11-12-26-20-18(5-4-6-19(17)20)16-9-7-15(13-23)8-10-16/h4-10,17H,11-12,14H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate?
tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate is sourced from PubChem (CID 175998709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).