tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

C19H28ClNO2S — CID 171661746

IUPACtert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(c2ccc(Cl)s2)CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H28ClNO2S/c1-17(2,3)23-16(22)21-11-19(14-6-7-15(20)24-14)9-8-12-10-13(19)18(12,4)5/h6-7,12-13H,8-11H2,1-5H3,(H,21,22)/t12-,13+,19+/m0/s1
InChIKeyTUJKNWGYMOJNOM-XEKQOVJPSA-N
MW369.96 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (PubChem CID 171661746) has the molecular formula C19H28ClNO2S and a molecular weight of 369.96 g/mol. Its IUPAC name is tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
PubChem CID171661746
Molecular FormulaC19H28ClNO2S
Molecular Weight369.96 g/mol
Exact Mass369.15
IUPAC Nametert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(c2ccc(Cl)s2)CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H28ClNO2S/c1-17(2,3)23-16(22)21-11-19(14-6-7-15(20)24-14)9-8-12-10-13(19)18(12,4)5/h6-7,12-13H,8-11H2,1-5H3,(H,21,22)/t12-,13+,19+/m0/s1
InChIKeyTUJKNWGYMOJNOM-XEKQOVJPSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.96
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (CID 171661746) is tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]1(c2ccc(Cl)s2)CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The InChIKey is TUJKNWGYMOJNOM-XEKQOVJPSA-N. The full InChI is InChI=1S/C19H28ClNO2S/c1-17(2,3)23-16(22)21-11-19(14-6-7-15(20)24-14)9-8-12-10-13(19)18(12,4)5/h6-7,12-13H,8-11H2,1-5H3,(H,21,22)/t12-,13+,19+/m0/s1.
What are the key properties of tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate has a molecular weight of 369.96 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,2S,5S)-2-(5-chlorothiophen-2-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is sourced from PubChem (CID 171661746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).