tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C23H27Cl2NO4 — CID 10575608

IUPACtert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCOc1ccc2c(c1)[C@H](N(C)C(=O)OC(C)(C)C)C[C@H]2c1ccc(Cl)c(Cl)c1OC
InChIInChI=1S/C23H27Cl2NO4/c1-23(2,3)30-22(27)26(4)19-12-16(14-8-7-13(28-5)11-17(14)19)15-9-10-18(24)20(25)21(15)29-6/h7-11,16,19H,12H2,1-6H3/t16-,19-/m1/s1
InChIKeyCGNHMJLZGMDELY-VQIMIIECSA-N
MW452.38 g/mol
LogP6.45
Rot. Bonds4

About tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 10575608) has the molecular formula C23H27Cl2NO4 and a molecular weight of 452.38 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID10575608
Molecular FormulaC23H27Cl2NO4
Molecular Weight452.38 g/mol
Exact Mass451.13
IUPAC Nametert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCOc1ccc2c(c1)[C@H](N(C)C(=O)OC(C)(C)C)C[C@H]2c1ccc(Cl)c(Cl)c1OC
InChIInChI=1S/C23H27Cl2NO4/c1-23(2,3)30-22(27)26(4)19-12-16(14-8-7-13(28-5)11-17(14)19)15-9-10-18(24)20(25)21(15)29-6/h7-11,16,19H,12H2,1-6H3/t16-,19-/m1/s1
InChIKeyCGNHMJLZGMDELY-VQIMIIECSA-N
XLogP6.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 10575608) is tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is COc1ccc2c(c1)[C@H](N(C)C(=O)OC(C)(C)C)C[C@H]2c1ccc(Cl)c(Cl)c1OC.
What is the InChIKey of tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is CGNHMJLZGMDELY-VQIMIIECSA-N. The full InChI is InChI=1S/C23H27Cl2NO4/c1-23(2,3)30-22(27)26(4)19-12-16(14-8-7-13(28-5)11-17(14)19)15-9-10-18(24)20(25)21(15)29-6/h7-11,16,19H,12H2,1-6H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 452.38 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R)-3-(3,4-dichloro-2-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 10575608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).