tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate

C19H22ClNO2S — CID 67651729

IUPACtert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Cc1ccc(Cl)s1
InChIInChI=1S/C19H22ClNO2S/c1-19(2,3)23-18(22)21-16-10-12-6-4-5-7-14(12)15(16)11-13-8-9-17(20)24-13/h4-9,15-16H,10-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyAYSRBKNEHODOHO-JKSUJKDBSA-N
MW363.91 g/mol
LogP5.18
Rot. Bonds3

About tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate

tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 67651729) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID67651729
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Nametert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Cc1ccc(Cl)s1
InChIInChI=1S/C19H22ClNO2S/c1-19(2,3)23-18(22)21-16-10-12-6-4-5-7-14(12)15(16)11-13-8-9-17(20)24-13/h4-9,15-16H,10-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyAYSRBKNEHODOHO-JKSUJKDBSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate (CID 67651729) is tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Cc1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is AYSRBKNEHODOHO-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-19(2,3)23-18(22)21-16-10-12-6-4-5-7-14(12)15(16)11-13-8-9-17(20)24-13/h4-9,15-16H,10-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 363.91 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 67651729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).