tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate

C16H22ClNO3 — CID 134215152

IUPACtert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1OCCc2c(Cl)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18(4)10-14-12-6-5-7-13(17)11(12)8-9-20-14/h5-7,14H,8-10H2,1-4H3/t14-/m0/s1
InChIKeyNZWBUKDLIBZALO-AWEZNQCLSA-N
MW311.81 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (PubChem CID 134215152) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
PubChem CID134215152
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1OCCc2c(Cl)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18(4)10-14-12-6-5-7-13(17)11(12)8-9-20-14/h5-7,14H,8-10H2,1-4H3/t14-/m0/s1
InChIKeyNZWBUKDLIBZALO-AWEZNQCLSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (CID 134215152) is tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is CN(C[C@@H]1OCCc2c(Cl)cccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The InChIKey is NZWBUKDLIBZALO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18(4)10-14-12-6-5-7-13(17)11(12)8-9-20-14/h5-7,14H,8-10H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate has a molecular weight of 311.81 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 134215152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).