tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate

C23H27NO4 — CID 11326505

IUPACtert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCOc1cc2c(cc1OC)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccccc1)C=C2
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(25)24-21-17(15-9-7-6-8-10-15)12-11-16-13-19(26-4)20(27-5)14-18(16)21/h6-14,17,21H,1-5H3,(H,24,25)/t17-,21+/m1/s1
InChIKeyQTVMAUDTCZJXER-UTKZUKDTSA-N
MW381.47 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 11326505) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID11326505
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCOc1cc2c(cc1OC)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccccc1)C=C2
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(25)24-21-17(15-9-7-6-8-10-15)12-11-16-13-19(26-4)20(27-5)14-18(16)21/h6-14,17,21H,1-5H3,(H,24,25)/t17-,21+/m1/s1
InChIKeyQTVMAUDTCZJXER-UTKZUKDTSA-N
XLogP5.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate (CID 11326505) is tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate is COc1cc2c(cc1OC)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccccc1)C=C2.
What is the InChIKey of tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is QTVMAUDTCZJXER-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)28-22(25)24-21-17(15-9-7-6-8-10-15)12-11-16-13-19(26-4)20(27-5)14-18(16)21/h6-14,17,21H,1-5H3,(H,24,25)/t17-,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 11326505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).